Information card for entry 7210015

Structure parameters

• Formula: C13 H15 N3 O5
• Calculated formula: C13 H15 N3 O5
• SMILES: Oc1ccc(cc1)C(=O)O.O.O=C(NN)c1ccncc1
• Title of publication: Novel solid forms of the anti-tuberculosis drug, Isoniazid: ternary and polymorphic cocrystals
• Authors of publication: Aitipamula, Srinivasulu; Wong, Annie B. H.; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 29
• Pages of publication: 5877
• a: 7.007 ± 0.0014 Å
• b: 11.224 ± 0.002 Å
• c: 16.95 ± 0.003 Å
• α: 90°
• β: 91.95 ± 0.03°
• γ: 90°
• Cell volume: 1332.3 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1913
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No