Information card for entry 8101931

Structure parameters

• Chemical name: taxuspinanane A acetonitrile solvate
• Formula: C49 H62 N2 O14
• Calculated formula: C49 H62 N2 O14
• SMILES: O[C@@]12[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(OC(=O)C)[C@H](OC4)C[C@H](O)[C@]3(C(=O)[C@H](OC(=O)C)C(=C([C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)CC[C@H](CC)C)c3ccccc3)C1)C)C2(C)C)C.N#CC
• Title of publication: Crystal structure of taxuspinanane A acetonitrile solvate, C~47~H~59~NO~14~ · CH~3~CN
• Authors of publication: Buchta, M.; Jegorov, A.; Hušák, M.; Cejka, J.; Kratochvíl, B.; Kuzma, M.; Sedmera, P.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 1
• Pages of publication: 97 - 100
• a: 9.4637 ± 0.00003 Å
• b: 12.29468 ± 0.00003 Å
• c: 40.46176 ± 0.00004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4707.85 ± 0.019 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1038
• Residual factor for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No