Information card for entry 7224425

Structure parameters

• Formula: C37 H27 Cl N2 O3
• Calculated formula: C37 H27 Cl N2 O3
• SMILES: c1ccccc1CN1C(=O)[C@]2(c3cc(ccc13)Cl)[C@H](C(=O)c1ccc(C)cc1)[C@@H]1C(=C(C2=O)C#N)c2c(CC1)cccc2.c1ccccc1CN1C(=O)[C@@]2(c3cc(ccc13)Cl)[C@@H](C(=O)c1ccc(C)cc1)[C@H]1C(=C(C2=O)C#N)c2c(CC1)cccc2
• 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: 9.952 ± 0.002 Å
• b: 11.806 ± 0.003 Å
• c: 14.493 ± 0.003 Å
• α: 113.309 ± 0.005°
• β: 99.794 ± 0.006°
• γ: 100.84 ± 0.006°
• Cell volume: 1478.4 ± 0.6 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: 0.1399
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No