Information card for entry 7216927

Structure parameters

• Formula: C17 H16 Cl N O
• Calculated formula: C17 H16 Cl N O
• SMILES: ClC1=Cc2ccccc2c2ccccc2C1NCCO
• Title of publication: The conformational diastereomers of 5-substituted-5H-6-chlorodibenzo[a,c]cycloheptene
• Authors of publication: Rashidi-Ranjbar, Parviz; Taghvaei-Ganjali, Saeed; Wang, Sue-Lein; Liao, Fen-Ling; Heydari, Ali
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 7
• Pages of publication: 1255
• a: 5.6162 ± 0.0004 Å
• b: 13.3544 ± 0.001 Å
• c: 18.6704 ± 0.0014 Å
• α: 90°
• β: 95.74°
• γ: 90°
• Cell volume: 1393.28 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1344
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No