Information card for entry 2005953

Structure parameters

• Chemical name: ent-13-acetoxy-2β,3α-dihydroxy-1α-carboxy-10α-phenyl-20-norgibberell-16- ene-7,19-dioic acid 19,2-lactone 1',3-lactone 7-(methyl ester) acetonitrile solvate
• Formula: C31 H33 N O8
• Calculated formula: C31 H33 N O8
• SMILES: COC(=O)[C@H]1[C@@H]2[C@]3(C)C(=O)O[C@H]4[C@@H]3OC(=O)[C@H]4[C@@]2([C@H]2[C@]31CC(=C)[C@@](C3)(CC2)OC(=O)C)c1ccccc1.CC#N
• Title of publication: The Unusual Structure of a C-Arylated Gibberellin Bis-γ-lactone Formed from a Free Radical-Initiated Cyclization
• Authors of publication: Mander, L. N.; Sherburn, M. S.; Willis, A. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 223 - 225
• a: 8.35 ± 0.002 Å
• b: 12.57 ± 0.002 Å
• c: 12.945 ± 0.001 Å
• α: 90°
• β: 92.21 ± 0.01°
• γ: 90°
• Cell volume: 1357.7 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.073
• Goodness-of-fit parameter for all reflections: 2.017
• Goodness-of-fit parameter for significantly intense reflections: 2.017
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CopperKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No