Information card for entry 4513396

Structure parameters

• Formula: C15 H13 Br N2 O
• Calculated formula: C15 H13 Br N2 O
• SMILES: c1(ccc(cc1)Br)/C=N/[C@H](C(=O)N)c1ccccc1
• Title of publication: Structural Investigation of Substituent Effect on Hydrogen Bonding in (S)-Phenylglycine Amide Benzaldimines
• Authors of publication: George, Fanny; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 4005
• a: 6.7098 ± 0.0004 Å
• b: 8.0495 ± 0.0004 Å
• c: 13.1003 ± 0.0008 Å
• α: 90°
• β: 98.867 ± 0.006°
• γ: 90°
• Cell volume: 699.1 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No