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Information card for entry 4507576
Preview
Coordinates | 4507576.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (4S)-6-Chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1- benzoxazin-2-one |
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Formula | C14 H9 Cl F3 N O2 |
Calculated formula | C14 H9 Cl F3 N O2 |
Title of publication | Toward Novel Solid-State Forms of the Anti-HIV Drug Efavirenz: From Low Screening Success to Cocrystals Engineering Strategies and Discovery of a New Polymorph |
Authors of publication | de Melo, Ariane Carla Campos; de Amorim, Isadora Ferreira; Cirqueira, Marilia de Lima; Martins, Felipe Terra |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 4 |
Pages of publication | 1558 |
a | 16.656 ± 0.007 Å |
b | 5.312 ± 0.002 Å |
c | 17.227 ± 0.007 Å |
α | 90° |
β | 113.59 ± 0.03° |
γ | 90° |
Cell volume | 1396.8 ± 1 Å3 |
Cell temperature | 300 ± 2 K |
Ambient diffraction temperature | 300 ± 2 K |
Number of distinct elements | 6 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.0854 |
Residual factor for significantly intense reflections | 0.0418 |
Weighted residual factors for significantly intense reflections | 0.087 |
Weighted residual factors for all reflections included in the refinement | 0.106 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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