Information card for entry 4506798

Structure parameters

• Common name: 1:1 Cocrystal of nitrofurantoin and 3-aminobenzoic acid
• Chemical name: 1:1 Cocrystal of nitrofurantoin and 3-aminobenzoic acid
• Formula: C15 H13 N5 O7
• Calculated formula: C15 H13 N5 O7
• SMILES: O=C1NC(=O)N(/N=C/c2oc(N(=O)=O)cc2)C1.Nc1cc(C(=O)O)ccc1
• Title of publication: Co-Crystals and Co-Crystal Hydrates of the Antibiotic Nitrofurantoin: Structural Studies and Physicochemical Properties
• Authors of publication: Vangala, Venu R.; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 5925
• a: 9.1485 ± 0.0018 Å
• b: 9.4656 ± 0.0019 Å
• c: 9.903 ± 0.002 Å
• α: 107.39 ± 0.03°
• β: 98.66 ± 0.03°
• γ: 97.17 ± 0.03°
• Cell volume: 795.8 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No