Information card for entry 1519445

Structure parameters

• Formula: C14 H13 N3 O
• Calculated formula: C14 H13 N3 O
• SMILES: c1(ccncc1)C(=O)N/N=C(C)/c1ccccc1
• Title of publication: Structural insights into the hexamorphic system of an isoniazid derivative
• Authors of publication: Hean, D.; Gelbrich, T.; Griesser, U. J.; Michael, J. P.; Lemmerer, A.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 28
• Pages of publication: 5143
• a: 25.8998 ± 0.0013 Å
• b: 5.5463 ± 0.0003 Å
• c: 8.3187 ± 0.0004 Å
• α: 90°
• β: 95.876 ± 0.004°
• γ: 90°
• Cell volume: 1188.69 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No