Information card for entry 4511304

Structure parameters

• Chemical name: nevirapine hemihydrate
• Formula: C15 H15 N4 O1.5
• Calculated formula: C15 H15 N4 O1.5
• SMILES: O.n1ccc(c2NC(=O)c3cccnc3N(c12)C1CC1)C
• Title of publication: Pseudopolymorphs and Intrinsic Dissolution of Nevirapine
• Authors of publication: Pereira, Bruno G.; Fonte-Boa, Fabio D.; Resende, Jackson A. L. C.; Pinheiro, Carlos B.; Fernandes, Nelson G.; Yoshida, Maria I.; Vianna-Soares, Cristina D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 2016 - 2023
• a: 8.8541 ± 0.0003 Å
• b: 32.115 ± 0.005 Å
• c: 10.0644 ± 0.0011 Å
• α: 90°
• β: 104.036 ± 0.007°
• γ: 90°
• Cell volume: 2776.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1343
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4504385
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No