Information card for entry 2219572

Structure parameters

• Chemical name: 8-Chloro-5-(4-phenethylpiperazin-1-yl)pyrido[2,3-<i>b</i>][1,5]benzoxazepine
• Formula: C24 H23 Cl N4 O
• Calculated formula: C24 H23 Cl N4 O
• SMILES: Clc1cc2N=C(N3CCN(CC3)CCc3ccccc3)c3c(Oc2cc1)nccc3
• Title of publication: 8-Chloro-5-(4-phenethylpiperazin-1-yl)pyrido[2,3-<i>b</i>][1,5]benzoxazepine
• Authors of publication: Capuano, Ben; Crosby, Ian T.; Forsyth, Craig M.; Lloyd, Edward J.; Vom, Amelia; Yuriev, Elizabeth
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1865 - o1866
• a: 9.9253 ± 0.0002 Å
• b: 15.0549 ± 0.0003 Å
• c: 15.9996 ± 0.0003 Å
• α: 107.774 ± 0.002°
• β: 95.487 ± 0.001°
• γ: 108.783 ± 0.001°
• Cell volume: 2104.93 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes