Information card for entry 4501100

Structure parameters

• Formula: C20 H21 N O2
• Calculated formula: C20 H21 N O2
• SMILES: O=C1Nc2c(C1=O)cc(cc2)c1ccc(cc1)CCCCCC
• Title of publication: Synthesis and Supramolecular Organization of 5-(4-Alkylphenyl)isatin
• Authors of publication: Porada, Jan H.; Neudörfl, Jörg; Blunk, Dirk
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 3648
• a: 6.6247 ± 0.0009 Å
• b: 8.1841 ± 0.001 Å
• c: 31.834 ± 0.004 Å
• α: 87.327 ± 0.004°
• β: 87.833 ± 0.003°
• γ: 89.486 ± 0.004°
• Cell volume: 1722.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1449
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No