Information card for entry 2021632

Structure parameters

• Chemical name: (<i>RS</i>)-(<i>E</i>)-4-[2-(4-Chlorobenzylidene)hydrazinyl]-6,11-dimethyl-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine
• Formula: C21 H20 Cl N5
• Calculated formula: C21 H20 Cl N5
• SMILES: n1cnc(c2CC(c3ccccc3N(c12)C)C)N/N=C/c1ccc(Cl)cc1
• Title of publication: Monoclinic and orthorhombic forms of (<i>RS</i>)-(<i>E</i>)-4-[2-(4-chlorobenzylidene)hydrazinyl]-6,11-dimethyl-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine: synthesis, concomitant polymorphism and supramolecular assembly mediated by C—H···N, C—H···π(arene) and C—Cl···π(arene) interactions
• Authors of publication: Acosta Quintero, Lina M.; Palma, Alirio; Choquesillo-Lazarte, Duane; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 8.8623 ± 0.0004 Å
• b: 14.4656 ± 0.0007 Å
• c: 14.2723 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1829.69 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes