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Information card for entry 8106840
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Coordinates | 8106840.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H13 N3 O |
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Calculated formula | C12 H13 N3 O |
Title of publication | The crystal structure of 4-allyl-5-benzyl-2,4-dihydro-3H-1,2,4-triazol-3-one, C12H13N3O |
Authors of publication | Karczmarzyk, Zbigniew; Pitucha, Monika; Woś, Maciej; Wysocki, Waldemar; Urbańczyk-Lipkowska, Zofia; Morawiak, Maja |
Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
Year of publication | 2016 |
Journal volume | 231 |
Journal issue | 1 |
Pages of publication | 247 - 248 |
a | 11.0784 ± 0.0003 Å |
b | 14.491 ± 0.0004 Å |
c | 7.1565 ± 0.0002 Å |
α | 90° |
β | 97.668 ± 0.002° |
γ | 90° |
Cell volume | 1138.61 ± 0.05 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
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 | 0.071 |
Residual factor for significantly intense reflections | 0.0432 |
Weighted residual factors for significantly intense reflections | 0.1117 |
Weighted residual factors for all reflections included in the refinement | 0.1328 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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