Information card for entry 2014152

Structure parameters

• Chemical name: 3-bromomethyl-3-ethyl-1,4-dioxo-tetrahydro-pyrrolo[2,1-c][1,4]oxazine
• Formula: C10 H14 Br N O3
• Calculated formula: C10 H14 Br N O3
• SMILES: BrC[C@@]1(C(=O)N2CCC[C@H]2C(=O)O1)CC
• Title of publication: 3-Bromomethyl-3-ethyl-3,4,6,7,8,8a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]oxazine-1,4-dione
• Authors of publication: Yun-Yan, Kuang; Ming, Huo; Fen-Er, Chen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o505 - o506
• a: 8.897 ± 0.003 Å
• b: 9.003 ± 0.003 Å
• c: 14.577 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1167.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0387
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes