Information card for entry 7224422

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: 10.113 ± 0.004 Å
• b: 12.254 ± 0.004 Å
• c: 12.833 ± 0.004 Å
• α: 109.262 ± 0.009°
• β: 105.103 ± 0.01°
• γ: 96.708 ± 0.01°
• Cell volume: 1413.1 ± 0.9 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: 0.2129
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No