Information card for entry 2004989

Structure parameters

• Formula: C19 H20 Cl N3
• Calculated formula: C19 H20 Cl N3
• SMILES: Clc1ccc(cc1)Cn1c(CN2CCCC2)nc2c1cccc2
• Title of publication: Clemizole
• Authors of publication: Parvez, M.; Sabir, A. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1572 - 1574
• a: 11.105 ± 0.002 Å
• b: 8.978 ± 0.002 Å
• c: 17.219 ± 0.001 Å
• α: 90°
• β: 90.13 ± 0.01°
• γ: 90°
• Cell volume: 1716.7 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0472
• Goodness-of-fit parameter for significantly intense reflections: 2.825
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No