Information card for entry 1504501

Structure parameters

• Formula: C10 H8 Br N O
• Calculated formula: C10 H8 Br N O
• SMILES: Br[C@H]1[C@@H](c2c(C1)cccc2)N=C=O
• Title of publication: Thermal rearrangement of 2-bromooxazolines to 2-bromoisocyanates.
• Authors of publication: Foltz, Carole; Bellemin-Laponnaz, Stéphane; Enders, Markus; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 305 - 308
• a: 7.8071 ± 0.001 Å
• b: 8.0417 ± 0.001 Å
• c: 14.2852 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 896.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0408
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No