Information card for entry 4114442

Structure parameters

• Formula: C13 H14 Cl N O
• Calculated formula: C13 H14 Cl N O
• SMILES: Clc1ccc(C(=O)N2C3CCC2CC3)cc1
• Title of publication: An Evaluation of Amide Group Planarity in 7-Azabicyclo[2.2.1]heptane Amides. Low Amide Bond Rotation Barrier in Solution
• Authors of publication: Yuko Otani; Osamu Nagae; Yuji Naruse; Satoshi Inagaki; Masashi Ohno; Kentaro Yamaguchi; Gaku Yamamoto; Masanobu Uchiyama; Tomohiko Ohwada
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 15191 - 15199
• a: 6.842 ± 0.002 Å
• b: 14.423 ± 0.004 Å
• c: 11.783 ± 0.003 Å
• α: 90°
• β: 99.761 ± 0.004°
• γ: 90°
• Cell volume: 1145.9 ± 0.5 ų
• Cell temperature: 163.2 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 significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No