Information card for entry 2226073

Structure parameters

• Common name: koetjapic acid chloroform hemisolvate
• Chemical name: (3<i>R</i>,4a<i>R</i>,4b<i>S</i>,7<i>S</i>,8<i>S</i>,10b<i>S</i>,12a<i>S</i>)- 7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-(prop-1-en-2-yl)- 1,2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid chloroform hemisolvate
• Formula: C30.5 H46.5 Cl1.5 O4
• Calculated formula: C30.5 H46.5 Cl1.4995 O4
• Title of publication: Koetjapic acid chloroform hemisolvate
• Authors of publication: Nassar, Z. D.; Aisha, A. F. A.; Majid, A. M. S. Abdul; Yeap, Chin Sing; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1301 - o1302
• a: 12.895 ± 0.0003 Å
• b: 33.7309 ± 0.0008 Å
• c: 6.5307 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2840.59 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes