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Information card for entry 2242695
Preview
Coordinates | 2242695.cif |
---|---|
Structure factors | 2242695.hkl |
Original IUCr paper | HTML |
Chemical name | (4<i>Z</i>)-1-Butyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one |
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Formula | C16 H20 N2 O2 |
Calculated formula | C16 H20 N2 O2 |
SMILES | O=C1N(c2ccccc2N/C(=C\C(=O)C)C1)CCCC |
Title of publication | Crystal structure and Hirshfeld surface analysis of (4<i>Z</i>)-1-butyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one |
Authors of publication | Chkirate, Karim; Sebbar, Nada Kheira; Hökelek, Tuncer; Krishnan, Damodaran; Mague, Joel T.; Essassi, El Mokhtar |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 11 |
Pages of publication | 1669 - 1673 |
a | 9.1132 ± 0.0006 Å |
b | 12.6676 ± 0.0009 Å |
c | 12.8164 ± 0.0009 Å |
α | 91.344 ± 0.001° |
β | 99.537 ± 0.001° |
γ | 96.34 ± 0.001° |
Cell volume | 1448.87 ± 0.17 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0579 |
Residual factor for significantly intense reflections | 0.0454 |
Weighted residual factors for significantly intense reflections | 0.1261 |
Weighted residual factors for all reflections included in the refinement | 0.1328 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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