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Information card for entry 2241087
Preview
Coordinates | 2241087.cif |
---|---|
Structure factors | 2241087.hkl |
Original IUCr paper | HTML |
Chemical name | [(2<i>S</i>,3<i>R</i>)-3-Hydroxy-3-phenylbutan-2-yl]pyrrolidinium chloride |
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Formula | C14 H22 Cl N O |
Calculated formula | C14 H22 Cl N O |
SMILES | c1(ccccc1)[C@](C)([C@H](C)[NH+]1CCCC1)O.[Cl-] |
Title of publication | Crystal structure of [(2<i>S</i>,3<i>R</i>)-3-hydroxy-3-phenylbutan-2-yl]pyrrolidinium chloride |
Authors of publication | Kandhaswamy, Abirami; Meena, K.S.; Deepa, S.; Murugavel, S. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 10 |
Pages of publication | o758 |
a | 7.3912 ± 0.0014 Å |
b | 9.7002 ± 0.0017 Å |
c | 19.727 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1414.3 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0514 |
Residual factor for significantly intense reflections | 0.0417 |
Weighted residual factors for significantly intense reflections | 0.1007 |
Weighted residual factors for all reflections included in the refinement | 0.1073 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241087.cif 2241087.hkl |
158341 | 2015-09-26 | cif/ hkl/ Adding structures of 2241087 via cif-deposit CGI script. |
2241087.cif 2241087.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.