Information card for entry 2242827

Structure parameters

• Chemical name: 3-(4,4-Dimethyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-ylidene)-6-methyl-3,4-dihydro-2<i>H</i>-pyran-2,4-dione
• Formula: C17 H18 N2 O3
• Calculated formula: C17 H18 N2 O3
• SMILES: O=C1C(=C\2Nc3c(NC(C2)(C)C)cccc3)/C(=O)OC(=C1)C
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of 3-(4,4-dimethyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-ylidene)-6-methyl-3,4-dihydro-2<i>H</i>-pyran-2,4-dione
• Authors of publication: Samba, Mohamed; Minnih, Mohamed Said; Hökelek, Tuncer; Kaur, Manpreet; Jasinski, Jerry P.; Sebbar, Nada Kheira; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 228 - 232
• a: 5.5373 ± 0.0001 Å
• b: 24.0197 ± 0.0004 Å
• c: 11.7815 ± 0.0003 Å
• α: 90°
• β: 103.488 ± 0.002°
• γ: 90°
• Cell volume: 1523.77 ± 0.06 ų
• 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes