Koetjapic acid chloroform hemisolvate

Zeyad Nassar, A. F.A. Aisha, A. M.S.Abdul Majid, Chin Sing Yeap, Hoong Kun Fun

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The asymmetric unit of the title compound, C30H 46O4·0.5CHCl3, consists of one koetjapic acid [systematic name: (3R,4aR,4bS,7S,8S,10bS,12aS)-7-(2-carboxy-ethyl)-3,4b,7, 10b,12a-penta-methyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12, 12a-hexa-deca-hydro-chrysene-3-carboxylic acid] mol-ecule and one half-mol-ecule of chloro-form solvent, which is disordered about a twofold rotation axis. The symmetry-independent component is further disordered over two sites, with occupancies of 0.30 and 0.20. The koetjapic acid contains a fused four-ring system, A/B/C/D. The A/B, B/C and C/D junctions adopt E/trans/cis configurations, respectively. The conformation of ring A is inter-mediate between envelope and half-chair and ring B adopts an envelope conformation whereas rings C and D adopt chair conformations. A weak intra-molecular C - H⋯O hydrogen bond is observed. The koetjapic acid mol-ecules are linked into dimers by two pairs of inter-molecular O - H⋯O hydrogen bonds. The dimers are stacked along the c axis.

LanguageEnglish
JournalActa Crystallographica Section E: Structure Reports Online
Volume66
Issue number6
DOIs
Publication statusPublished - 11 Jun 2010

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Nassar, Zeyad ; Aisha, A. F.A. ; Majid, A. M.S.Abdul ; Yeap, Chin Sing ; Fun, Hoong Kun. / Koetjapic acid chloroform hemisolvate. In: Acta Crystallographica Section E: Structure Reports Online. 2010 ; Vol. 66, No. 6.
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Koetjapic acid chloroform hemisolvate. / Nassar, Zeyad; Aisha, A. F.A.; Majid, A. M.S.Abdul; Yeap, Chin Sing; Fun, Hoong Kun.

In: Acta Crystallographica Section E: Structure Reports Online, Vol. 66, No. 6, 11.06.2010.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Koetjapic acid chloroform hemisolvate

AU - Nassar, Zeyad

AU - Aisha, A. F.A.

AU - Majid, A. M.S.Abdul

AU - Yeap, Chin Sing

AU - Fun, Hoong Kun

PY - 2010/6/11

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N2 - The asymmetric unit of the title compound, C30H 46O4·0.5CHCl3, consists of one koetjapic acid [systematic name: (3R,4aR,4bS,7S,8S,10bS,12aS)-7-(2-carboxy-ethyl)-3,4b,7, 10b,12a-penta-methyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12, 12a-hexa-deca-hydro-chrysene-3-carboxylic acid] mol-ecule and one half-mol-ecule of chloro-form solvent, which is disordered about a twofold rotation axis. The symmetry-independent component is further disordered over two sites, with occupancies of 0.30 and 0.20. The koetjapic acid contains a fused four-ring system, A/B/C/D. The A/B, B/C and C/D junctions adopt E/trans/cis configurations, respectively. The conformation of ring A is inter-mediate between envelope and half-chair and ring B adopts an envelope conformation whereas rings C and D adopt chair conformations. A weak intra-molecular C - H⋯O hydrogen bond is observed. The koetjapic acid mol-ecules are linked into dimers by two pairs of inter-molecular O - H⋯O hydrogen bonds. The dimers are stacked along the c axis.

AB - The asymmetric unit of the title compound, C30H 46O4·0.5CHCl3, consists of one koetjapic acid [systematic name: (3R,4aR,4bS,7S,8S,10bS,12aS)-7-(2-carboxy-ethyl)-3,4b,7, 10b,12a-penta-methyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12, 12a-hexa-deca-hydro-chrysene-3-carboxylic acid] mol-ecule and one half-mol-ecule of chloro-form solvent, which is disordered about a twofold rotation axis. The symmetry-independent component is further disordered over two sites, with occupancies of 0.30 and 0.20. The koetjapic acid contains a fused four-ring system, A/B/C/D. The A/B, B/C and C/D junctions adopt E/trans/cis configurations, respectively. The conformation of ring A is inter-mediate between envelope and half-chair and ring B adopts an envelope conformation whereas rings C and D adopt chair conformations. A weak intra-molecular C - H⋯O hydrogen bond is observed. The koetjapic acid mol-ecules are linked into dimers by two pairs of inter-molecular O - H⋯O hydrogen bonds. The dimers are stacked along the c axis.

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JF - Acta Crystallographica Section E: Structure Reports Online

SN - 1600-5368

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