Information card for entry 2233161

Structure parameters

• Chemical name: 7,8-dimethoxy-11-methyl-17,19-dioxa-11- azatetracyclo[12.7.0.0^4,9^.0^16,20^]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-ol
• Formula: C21 H25 N O5
• Calculated formula: C21 H25 N O5
• SMILES: c12cc3c(cc1CCN(Cc1c(CC2O)ccc(c1OC)OC)C)OCO3
• Title of publication: Dihydroallocryptopine
• Authors of publication: Sun, Wenwen; Qin, Yuyan; Hou, Zhe; Yao, Yao; Zhou, Le
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o69
• a: 14.2557 ± 0.0019 Å
• b: 9.3705 ± 0.0013 Å
• c: 15.278 ± 0.002 Å
• α: 90°
• β: 106.601 ± 0.002°
• γ: 90°
• Cell volume: 1955.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes