Information card for entry 2002104

Structure parameters

• Chemical name: Methyl 3-Hydroxy-22-oxokopsan-1-carboxylate
• Formula: C22 H24 N2 O4
• Calculated formula: C22 H24 N2 O4
• SMILES: COC(=O)N1c2ccccc2[C@]23[C@@]41CC[C@]15C[C@@]4(O)C(=O)[C@H]2CN([C@H]31)CCC5
• Title of publication: Structure of kopsine: methyl 3-hydroxy-22-oxokopsan-1-carboxylate
• Authors of publication: Watt, W.; Ghosh, R.; Seal, T.; Mukherjee, B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 1
• Pages of publication: 171 - 173
• a: 10.193 ± 0.003 Å
• b: 11.966 ± 0.001 Å
• c: 14.802 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1805.4 ± 0.7 ų
• Cell temperature: 158 K
• Ambient diffraction temperature: 158 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.123
• Weighted residual factors for significantly intense reflections: 0.122
• Goodness-of-fit parameter for all reflections: 4.8
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No