Information card for entry 7222290

Structure parameters

• Formula: C35 H29 Cl N4 O5
• Calculated formula: C35 H29 Cl N4 O5
• SMILES: CCCN1C(=O)[C@]2(c3ccccc13)C(C#N)(C#N)[C@@H](/C=C/c1cc(ccc1)Cl)N(c1ccccc1)C(=C2C(=O)OC)C(=O)OC.CCCN1C(=O)[C@@]2(c3ccccc13)C(C#N)(C#N)[C@H](/C=C/c1cc(ccc1)Cl)N(c1ccccc1)C(=C2C(=O)OC)C(=O)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: 8.2071 ± 0.0013 Å
• b: 27.176 ± 0.004 Å
• c: 14.26 ± 0.002 Å
• α: 90°
• β: 103.488 ± 0.005°
• γ: 90°
• Cell volume: 3092.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1027
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No