Information card for entry 2001386

Structure parameters

• Formula: C31 H35 N3 O5
• Calculated formula: C31 H35 N3 O5
• SMILES: N#C[C@]1(O)C[C@H]2C[C@@H]1C=C2.COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2
• Title of publication: The optical resolution of bicyclo[2.2.1]hept-5-ene-2-cyanohydrins using brucine ‒ a crystallographic and molecular-mechanics study
• Authors of publication: Pinkerton, A. A.; Carrupt, P.-A.; Claret, F.; Vogel, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 9
• Pages of publication: 1632 - 1636
• a: 12.519 ± 0.002 Å
• b: 14.286 ± 0.001 Å
• c: 14.607 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2612.4 ± 0.6 ų
• Cell temperature: 294 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 significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.043
• Goodness-of-fit parameter for significantly intense reflections: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No