Information card for entry 7224417

Structure parameters

• Formula: C37 H28 Cl N3 O2
• Calculated formula: C37 H28 Cl N3 O2
• SMILES: c1ccccc1CN1C(=O)[C@]2(c3cc(ccc13)Cl)C(C(C#N)=C1c3ccccc3CC[C@H]1[C@@H]2C(=O)c1ccc(C)cc1)=N.c1ccccc1CN1C(=O)[C@@]2(c3cc(ccc13)Cl)C(C(C#N)=C1c3ccccc3CC[C@@H]1[C@H]2C(=O)c1ccc(C)cc1)=N
• 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: 10.0199 ± 0.0014 Å
• b: 11.734 ± 0.0017 Å
• c: 14.518 ± 0.002 Å
• α: 113.413 ± 0.004°
• β: 100.127 ± 0.004°
• γ: 100.25 ± 0.004°
• Cell volume: 1482.8 ± 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: 0.15
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No