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Information card for entry 4511304
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Coordinates | 4511304.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | nevirapine hemihydrate |
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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 Å3 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
211132 (current) | 2018-09-23 | cif/4/ Updating bibliography in entries 4504385-4504386, 4511304. Marking entry 4511304 as a duplicate of entry 4504385. |
4511304.cif |
179660 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/13. |
4511304.cif |
169888 | 2015-10-30 | cif/4 Fixing Z values and formulae |
4511304.cif |
116908 | 2014-06-14 | cif/ Adding structures of 4511304 via cif-deposit CGI script. |
4511304.cif |
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Users of the data should acknowledge the original authors of the
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