Information card for entry 1519448

Structure parameters

• Formula: C14 H13 N3 O
• Calculated formula: C14 H13 N3 O
• SMILES: c1(ccncc1)C(=O)N/N=C(/c1ccccc1)C
• 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: 9.736 ± 0.0006 Å
• b: 9.8752 ± 0.0006 Å
• c: 26.1543 ± 0.0016 Å
• α: 92.856 ± 0.004°
• β: 100.295 ± 0.004°
• γ: 91.291 ± 0.004°
• Cell volume: 2469.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1473
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No