Information card for entry 7207564

Structure parameters

• Formula: C23 H33 Cl F N3 O
• Calculated formula: C23 H33 Cl F N3 O
• SMILES: O.c1(cc(c2c(CCCCCC2)n1)c1ccc(cc1)F)N1CC[NH+](CC1)CC.[Cl-]
• Title of publication: Blonanserin HCl salt and its monohydrate
• Authors of publication: Maddileti, D.; Thakuria, Ranjit; Cherukuvada, Suryanarayan; Nangia, Ashwini
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2367
• a: 17.0708 ± 0.0014 Å
• b: 11.9644 ± 0.001 Å
• c: 11.0576 ± 0.0009 Å
• α: 90°
• β: 106.189 ± 0.001°
• γ: 90°
• Cell volume: 2168.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No