Information card for entry 7224418

Structure parameters

• Formula: C33 H29 Cl N4 O3
• Calculated formula: C33 H29 Cl N4 O3
• SMILES: c12ccccc1CC[C@@H]1C2=C(C([C@@]2([C@H]1C(=O)c1ccc(C)cc1)C(=O)Nc1c2cc(cc1)Cl)=N)C#N.C(=O)N(C)C.c12ccccc1CC[C@H]1C2=C(C([C@]2([C@@H]1C(=O)c1ccc(C)cc1)C(=O)Nc1c2cc(cc1)Cl)=N)C#N.C(=O)N(C)C
• 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: 11.0332 ± 0.0012 Å
• b: 11.9112 ± 0.0013 Å
• c: 13.6221 ± 0.0014 Å
• α: 115.242 ± 0.003°
• β: 92.285 ± 0.003°
• γ: 115.031 ± 0.003°
• Cell volume: 1413.2 ± 0.3 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: 0.1064
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No