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Information card for entry 7052222
Preview
Coordinates | 7052222.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | BS-3-93-4f 3-((3-bromo-2,4-dimethylpyrazol-1- yl)methyl)benzamide |
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Chemical name | BS-3-93-4f 3-[(3-bromo-2,4-dimethylpyrazol-1-yl)methyl]benzamide |
Formula | C13 H14 Br N3 O |
Calculated formula | C13 H14 Br N3 O |
SMILES | Brc1c(nn(c1C)Cc1cc(C(=O)N)ccc1)C |
Title of publication | How robust is the hydrogen-bonded amide ‘ladder’ motif? |
Authors of publication | Aakeröy, Christer B.; Scott, Benjamin M. T.; Desper, John |
Journal of publication | New Journal of Chemistry |
Year of publication | 2007 |
Journal volume | 31 |
Journal issue | 12 |
Pages of publication | 2044 |
a | 8.9062 ± 0.0012 Å |
b | 11.6933 ± 0.0018 Å |
c | 14.146 ± 0.002 Å |
α | 73.396 ± 0.01° |
β | 74.274 ± 0.009° |
γ | 70.553 ± 0.009° |
Cell volume | 1305.8 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.145 |
Residual factor for significantly intense reflections | 0.0704 |
Weighted residual factors for significantly intense reflections | 0.1928 |
Weighted residual factors for all reflections included in the refinement | 0.2376 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7052222.html
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