Information card for entry 7218651

Structure parameters

• Formula: C21 H14 Cl N O
• Calculated formula: C21 H14 Cl N O
• SMILES: Clc1ccc(cc1)N1/C(=C\c2ccccc2)c2c(C1=O)cccc2
• Title of publication: A Cu-catalysed synthesis of substituted 3-methyleneisoindolin-1-one
• Authors of publication: Patel, Bhisma K.; Gogoi, Anupal; Guin, Srimant; Rout, Saroj Kumar; Ganesh, Majji
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 7.6383 ± 0.0007 Å
• b: 9.0793 ± 0.0008 Å
• c: 12.1907 ± 0.001 Å
• α: 103.312 ± 0.003°
• β: 93.496 ± 0.003°
• γ: 96.408 ± 0.003°
• Cell volume: 814.28 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No