Information card for entry 7210016

Structure parameters

• Formula: C13 H15 N3 O5
• Calculated formula: C13 H15 N3 O5
• SMILES: OC(=O)c1ccc(cc1)O.O=C(c1ccncc1)NN.O
• 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: 6.8143 ± 0.0014 Å
• b: 22.419 ± 0.005 Å
• c: 8.8759 ± 0.0018 Å
• α: 90°
• β: 101.85 ± 0.03°
• γ: 90°
• Cell volume: 1327.1 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No