Information card for entry 7224420

Structure parameters

• Formula: C33 H29 N3 O3
• Calculated formula: C33 H29 N3 O3
• SMILES: c1ccccc1CN1C(=O)[C@@]2(c3cc(C)ccc13)[C@H](C(=O)OCC)[C@@H]1C(=C(C2=N)C#N)c2c(CC1)cccc2.c1ccccc1CN1C(=O)[C@]2(c3cc(C)ccc13)[C@@H](C(=O)OCC)[C@H]1C(=C(C2=N)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: 24.966 ± 0.007 Å
• b: 14.424 ± 0.004 Å
• c: 7.728 ± 0.002 Å
• α: 90°
• β: 96.871 ± 0.003°
• γ: 90°
• Cell volume: 2762.9 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0673
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No