Information card for entry 7222292

Structure parameters

• Formula: C39 H32 N4 O4
• Calculated formula: C39 H32 N4 O4
• SMILES: c1ccccc1CN1C(=O)[C@]2(c3cc(C)ccc13)C(C#N)(C#N)[C@@H](/C=C/c1ccccc1)N(C=C2C(=O)OC)c1ccc(cc1)OC.c1ccccc1CN1C(=O)[C@@]2(c3cc(C)ccc13)C(C#N)(C#N)[C@H](/C=C/c1ccccc1)N(C=C2C(=O)OC)c1ccc(cc1)OC
• Title of publication: Efficient synthesis of functionalized spiro[indoline-3,4'-pyridines] and spiro[indene-2,4'-pyridines] via three-component reaction
• Authors of publication: Zhang, Jing; Sun, Jing; Yan, Chao Guo
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.7565 ± 0.0016 Å
• b: 12.24 ± 0.002 Å
• c: 14.678 ± 0.002 Å
• α: 82.406 ± 0.005°
• β: 69.137 ± 0.005°
• γ: 64.352 ± 0.005°
• Cell volume: 1627.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1203
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No