Information card for entry 2203774

Structure parameters

• Chemical name: 21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.3^2,10^. O^1,10^.O^4,9^.O^13,18^]tetracosa-4,6,8,13(18),14,16-hexaene
• Formula: C22 H28 N4 O
• Calculated formula: C22 H28 N4 O
• SMILES: O.c1cc2c(cc1)[C@@]13[C@@H]4N(C)CC[C@@]1([C@H](N(C)CC3)N2)c1ccccc1N4
• Title of publication: Calycanthine monohydrate
• Authors of publication: Vencato, Ivo; Lariucci, Carlito; Oliveira, Cecilia M. A. de; Kato, Lucilia; Nascimento, Claudia A. do
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o1023 - o1025
• a: 10.419 ± 0.006 Å
• b: 12.996 ± 0.002 Å
• c: 13.841 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1874.1 ± 1.1 ų
• Cell temperature: 293 ± 2 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: 0.0657
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes