Information card for entry 2235164

Structure parameters

• Common name: Dihydrocryptopine
• Chemical name: 6,7-dimethoxy-12-methyl-16,18-dioxa-12- azatetracyclo[12.7.0.0^4,9^.0^15,19^]henicosa-1(21),4,6,8,14,19-hexaen-3-ol
• Formula: C21 H25 N O5
• Calculated formula: C21 H25 N O5
• SMILES: C1Oc2c(ccc3c2CN(CCc2c(C(C3)O)cc(c(c2)OC)OC)C)O1
• Title of publication: Dihydrocryptopine
• Authors of publication: Sun, Wenwen; Cao, Lei; Zhang, Cen; Zhu, Lifei; Zhou, Le
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1762
• a: 9.581 ± 0.0016 Å
• b: 6.7405 ± 0.0012 Å
• c: 28.886 ± 0.005 Å
• α: 90°
• β: 92.164 ± 0.002°
• γ: 90°
• Cell volume: 1864.1 ± 0.6 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: 0.0507
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes