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Information card for entry 2240944
Preview
Coordinates | 2240944.cif |
---|---|
Structure factors | 2240944.hkl |
Original IUCr paper | HTML |
Common name | Nuarimol |
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Chemical name | (<i>RS</i>)-(2-Chlorophenyl)(4-fluorophenyl)(pyrimidin-5-yl)methanol |
Formula | C17 H12 Cl F N2 O |
Calculated formula | C17 H12 Cl F N2 O |
SMILES | Clc1c(cccc1)C(O)(c1cncnc1)c1ccc(F)cc1 |
Title of publication | Crystal structure of nuarimol |
Authors of publication | Kang, Gihaeng; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 8 |
Pages of publication | o586 - o587 |
a | 13.5772 ± 0.0005 Å |
b | 9.3722 ± 0.0004 Å |
c | 22.8756 ± 0.001 Å |
α | 90° |
β | 99.974 ± 0.002° |
γ | 90° |
Cell volume | 2866.9 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0516 |
Residual factor for significantly intense reflections | 0.0378 |
Weighted residual factors for significantly intense reflections | 0.0867 |
Weighted residual factors for all reflections included in the refinement | 0.0942 |
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 | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240944.cif 2240944.hkl |
152446 | 2015-07-23 | cif/ hkl/ Adding structures of 2240944 via cif-deposit CGI script. |
2240944.cif 2240944.hkl |
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Users of the data should acknowledge the original authors of the
structural data.