Information card for entry 2210977

Structure parameters

• Chemical name: (6R,10R,14E)-6-Amino-12-ethylidene-8-methyl-6,7,10,12-tetrahydro-6,10- methanocycloocta[b]pyridin-2(1H)-one monohydrate
• Formula: C15 H20 N2 O2
• Calculated formula: C15 H20 N2 O2
• SMILES: [nH]1c(=O)ccc2c1C[C@@H]1C=C(C[C@@]2(N)C/1=C/C)C.O
• Title of publication: (6<i>R</i>,10<i>R</i>,14<i>E</i>)-6-Amino-12-ethylidene-8-methyl-6,7,10,12-tetrahydro-6,10-methanocycloocta[<i>b</i>]pyridin-2(1<i>H</i>)-one monohydrate
• Authors of publication: Zhao-Ling Meng; Ai-Ling Sun; Ren-Min Liu; Da-Qi Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4911 - o4912
• a: 14 ± 0.02 Å
• b: 12.35 ± 0.02 Å
• c: 8.838 ± 0.014 Å
• α: 90°
• β: 111.731 ± 0.019°
• γ: 90°
• Cell volume: 1419 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1265
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No