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Information card for entry 8107466
Preview
Coordinates | 8107466.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H19 Cl N2 O |
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Calculated formula | C14 H19 Cl N2 O |
SMILES | c1(ccc(cc1)NC(=O)NC1CCCCCC1)Cl |
Title of publication | The crystal structure of 1-(4-chlorophenyl)-3-cycloheptylurea, C14H19ClN2O |
Authors of publication | Tang, Qianqian; Dai, Hanqi; Zhou, Guangfu; Wu, Yuanjiang; Wang, Wei; Zhao, Yang |
Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
Year of publication | 2023 |
Journal volume | 238 |
Journal issue | 3 |
Pages of publication | 455 - 457 |
a | 12.8823 ± 0.0009 Å |
b | 9.1617 ± 0.0006 Å |
c | 11.7421 ± 0.0009 Å |
α | 90° |
β | 98.377 ± 0.007° |
γ | 90° |
Cell volume | 1371.06 ± 0.17 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1003 |
Residual factor for significantly intense reflections | 0.0678 |
Weighted residual factors for significantly intense reflections | 0.1679 |
Weighted residual factors for all reflections included in the refinement | 0.1912 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
285149 (current) | 2023-07-11 | cif/ Adding structures of 8107466 via cif-deposit CGI script. |
8107466.cif |
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