Information card for entry 2007079

Structure parameters

• Common name: Cyclic Selenenamide
• Chemical name: [3aR-(3aα,4α,7α,7aα)]-2-Acetylhexahydro-4,8,8-trimethyl-4,7-methano- 1,2-benzisoselenazol-3a(4H)-ol
• Formula: C13 H21 N O2 Se
• Calculated formula: C13 H21 N O2 Se
• SMILES: [Se]1N(C[C@@]2(O)[C@@H]1[C@H]1CC[C@@]2(C1(C)C)C)C(=O)C
• Title of publication: [3a<i>R</i>-(3aα,4α,7α,7aα)]-2-Acetyl-4,8,8-trimethylperhydro-4,7-methano-1,2-benzisoselenazol-3a-ol
• Authors of publication: Back, Thomas G.; Dyck, Brian P.; Nan, Siqiao; Parvez, Masood
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 425 - 427
• a: 6.8684 ± 0.001 Å
• b: 11.537 ± 0.002 Å
• c: 17.079 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1353.4 ± 0.4 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 5
• 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: 0.037
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.085
• Goodness-of-fit parameter for all reflections: 1.113
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No