Information card for entry 4513409

Structure parameters

• Formula: C15 H13 Br N2 O
• Calculated formula: C15 H13 Br N2 O
• SMILES: c1(c(cccc1)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: 5.26 ± 0.0003 Å
• b: 9.7112 ± 0.0005 Å
• c: 26.707 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1364.22 ± 0.15 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: 0.0517
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No