Information card for entry 1504502

Structure parameters

• Formula: C14 H20 N2 O
• Calculated formula: C14 H20 N2 O
• SMILES: C(=O)(N1[C@H](C1)C(C)C)N[C@H](c1ccccc1)C
• 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: 5.1912 ± 0.0007 Å
• b: 11.6401 ± 0.0015 Å
• c: 21.277 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1285.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0615
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No