Information card for entry 2007424

Structure parameters

• Formula: C11 H18 N2
• Calculated formula: C11 H18 N2
• SMILES: CC1=CC(=N[C@H]2[C@H](N1)CCCC2)C
• Title of publication: (5a<i>R</i>,9a<i>R</i>)-2,4-Dimethyl-5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepine
• Authors of publication: Jordan, Richard F.; Black, David G.; Swenson, Dale C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 1030 - 1033
• a: 16.603 ± 0.005 Å
• b: 6.743 ± 0.001 Å
• c: 12.136 ± 0.005 Å
• α: 90°
• β: 130.77 ± 0.02°
• γ: 90°
• Cell volume: 1029 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections: 0.1092
• Weighted residual factors for significantly intense reflections: 0.103
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.082
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No