Information card for entry 2311997

Structure parameters

• Chemical name: 13-Chloro-2-(2-chlorophenyl)-3-oxa-6,9-diazatricyclo[8.4.0.0^2,6^]tetradeca-1(10),11,13-trien-8-one
• Formula: C17 H14 Cl2 N2 O2
• Calculated formula: C17 H14 Cl2 N2 O2
• SMILES: Clc1cc2C3(OCCN3CC(=O)Nc2cc1)c1ccccc1Cl
• Title of publication: Crystal structure and pseudosymmetry analysis of the triclinic prodrug cloxazolam (Z' = 4).
• Authors of publication: Garraza, María Soledad; Gimenez, María Emilia; Vega, Daniel Roberto; Baggio, Ricardo
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2019
• Journal volume: 75
• Journal issue: Pt 7
• Pages of publication: 851 - 858
• a: 16.7989 ± 0.0006 Å
• b: 17.0054 ± 0.0007 Å
• c: 22.1341 ± 0.0007 Å
• α: 78.897 ± 0.002°
• β: 100.411 ± 0.004°
• γ: 90.042 ± 0.003°
• Cell volume: 6098.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: B -1
• Hall space group symbol: -B 1
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No