Information card for entry 7224414

Structure parameters

• Formula: C38 H31 Cl2 N3 O2
• Calculated formula: C38 H31 Cl2 N3 O2
• SMILES: c1ccccc1CN1C(=O)[C@@]2(c3cc(C)ccc13)[C@H](C(=O)c1ccccc1)[C@@H]1C(=C(C2=N)C#N)c2ccccc2CC1.C(Cl)Cl.c1ccccc1CN1C(=O)[C@]2(c3cc(C)ccc13)[C@@H](C(=O)c1ccccc1)[C@H]1C(=C(C2=N)C#N)c2ccccc2CC1.C(Cl)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: 11.1264 ± 0.0014 Å
• b: 12.6065 ± 0.0015 Å
• c: 13.9086 ± 0.0018 Å
• α: 115.208 ± 0.003°
• β: 104.177 ± 0.004°
• γ: 100.747 ± 0.004°
• Cell volume: 1614.6 ± 0.4 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: 0.1092
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1722
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No