Information card for entry 7152190

Structure parameters

• Formula: C16 H13 Br N2 O
• Calculated formula: C16 H13 Br N2 O
• SMILES: Brc1ccc(cc1)[C@@H](n1cccc1C#N)C(=C)C(=O)C
• Title of publication: Asymmetric substitutions of O-Boc-protected Morita-Baylis-Hillman adducts with pyrrole and indole derivatives.
• Authors of publication: Huang, Long; Wei, Yin; Shi, Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 1396 - 1405
• a: 8.581 ± 0.0018 Å
• b: 9.4511 ± 0.0019 Å
• c: 18.265 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1481.3 ± 0.5 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: 0.0576
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No