Information card for entry 7224421

Structure parameters

• Formula: C32 H26 Cl N3 O3
• Calculated formula: C32 H26 Cl N3 O3
• SMILES: c1ccccc1CN1c2ccc(cc2[C@@]2(C1=O)[C@@H](C(=O)OCC)[C@H]1C(=C(C2=N)C#N)c2c(CC1)cccc2)Cl.c1ccccc1CN1c2ccc(cc2[C@]2(C1=O)[C@H](C(=O)OCC)[C@@H]1C(=C(C2=N)C#N)c2c(CC1)cccc2)Cl
• Title of publication: Molecular diversity of cyclization reaction of 3-methyleneoxindoles with 2-(3,4-dihydronaphthalen-1(2H)-ylidene)malononitriles
• Authors of publication: Lu, Yu-Ling; Sun, Jing; Xie, Ya-Jing; Yan, Chao Guo
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 14.837 ± 0.002 Å
• b: 11.2462 ± 0.0016 Å
• c: 20.714 ± 0.003 Å
• α: 90°
• β: 129.956 ± 0.008°
• γ: 90°
• Cell volume: 2649.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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 all reflections: 0.1342
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No