Information card for entry 2011736

Structure parameters

• Common name: (-)-Argemonine hemihydrate
• Chemical name: (6S,12S)-2,3,8,9-tetramethoxy-13-methyl-13- azadibenzo[b,f]bicyclo[3.3.1]nona-2,6-diene hemihydrate
• Formula: C21 H26 N O4.5
• Calculated formula: C21 H26 N O4.5
• SMILES: O(c1cc2c(cc1OC)C[C@@H]1N([C@H]2Cc2c1cc(OC)c(OC)c2)C)C.O
• Title of publication: (‒)-Argemonine hemihydrate
• Authors of publication: Nečas, Marek; Dostál, Jiří; Slavík, Jiří
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 66 - 67
• a: 18.169 ± 0.004 Å
• b: 9.801 ± 0.002 Å
• c: 12.726 ± 0.003 Å
• α: 90°
• β: 126.96 ± 0.03°
• γ: 90°
• Cell volume: 1810.8 ± 1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No