Information card for entry 4508545

Structure parameters

• Formula: C15 H13 Cl N2 O
• Calculated formula: C15 H13 Cl N2 O
• SMILES: [Cl-].OC(N1c2ccccc2C=Cc2c1cccc2)=[NH2+]
• Title of publication: Salt Forms of Amides: Protonation and Polymorphism of Carbamazepine and Cytenamide
• Authors of publication: Buist, Amanda R.; Kennedy, Alan R.; Shankland, Kenneth; Shankland, Norman; Spillman, Mark J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 5121
• a: 7.6241 ± 0.0003 Å
• b: 9.5476 ± 0.0004 Å
• c: 17.8401 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1298.61 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0552
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No