Information card for entry 2010779

Structure parameters

• Common name: BC-166
• Chemical name: 11-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-8-chloro-5H- dibenzo[b,e][1,4]diazepine
• Formula: C25 H23 Cl N4 O2
• Calculated formula: C25 H23 Cl N4 O2
• SMILES: Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCN(CC1)Cc1cc2OCOc2cc1
• Title of publication: <i>N</i>-Piperonyl analogue of the atypical antipsychotic clozapine
• Authors of publication: Capuano, Ben; Crosby, Ian T.; Gable, Robert W.; Lloyd, Edward J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 339 - 340
• a: 13.097 ± 0.002 Å
• b: 16.169 ± 0.002 Å
• c: 10.752 ± 0.002 Å
• α: 90°
• β: 95.818 ± 0.012°
• γ: 90°
• Cell volume: 2265.2 ± 0.6 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 5
• 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: 0.057
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes