Information card for entry 2012694

Structure parameters

• Chemical name: 6-Acetylamino-6,7-dihydro-5H-dibenzo[a,c]cycloheptene-6-carboxylic acid ethyl ester
• Formula: C20 H21 N O3
• Calculated formula: C20 H21 N O3
• SMILES: CCOC(=O)C1(Cc2ccccc2c2ccccc2C1)NC(=O)C
• Title of publication: Ethyl 6-acetylamino-6,7-dihydro-5<i>H</i>-dibenzo[<i>a</i>,<i>c</i>]cycloheptene-6-carboxylate
• Authors of publication: Damodharan, Lakshminarasimhan; Shamaladevi, Nagarajarao; Pattabhi, Vasantha; Behera, Manoranjan; Kotha, Sambasivarao
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o266 - o267
• a: 7.837 ± 0.002 Å
• b: 24.074 ± 0.009 Å
• c: 9.543 ± 0.002 Å
• α: 90°
• β: 102.87 ± 0.02°
• γ: 90°
• Cell volume: 1755.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.124
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.222
• Weighted residual factors for all reflections included in the refinement: 0.262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes