Information card for entry 2021993

Structure parameters

• Common name: NA8
• Chemical name: (<i>S</i>)-10-(Prop-2-yn-1-yl)pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-5,11-dione
• Formula: C15 H14 N2 O2
• Calculated formula: C15 H14 N2 O2
• SMILES: O=C1N2[C@H](C(=O)N(c3c1cccc3)CC#C)CCC2
• Title of publication: Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of (S)-10-propargylpyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione
• Authors of publication: Jeroundi, Dounia; Mazzah, Ahmed; Hökelek, Tuncer; El Hadrami, El Mestafa; Renard, Catherine; Haoudi, Amal; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• Pages of publication: 467
• a: 8.4959 ± 0.0002 Å
• b: 9.6479 ± 0.0002 Å
• c: 8.7619 ± 0.0002 Å
• α: 90°
• β: 116.921 ± 0.001°
• γ: 90°
• Cell volume: 640.36 ± 0.03 ų
• Cell temperature: 299.16 K
• Ambient diffraction temperature: 299.16 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes