Information card for entry 7222051

Structure parameters

• Formula: C21 H21 N3 O3
• Calculated formula: C21 H21 N3 O3
• SMILES: O=C1N(c2ccccc2[C@@]1([C@H](C#N)C(=O)OCC)Cc1ccncc1)CC.O=C1N(c2ccccc2[C@]1([C@@H](C#N)C(=O)OCC)Cc1ccncc1)CC
• Title of publication: A novel one-pot multi-component synthesis of 3, 3’disubstituted oxindoles and spirooxindoles scaffold via Sn-catalyzed C(sp3)-H functionalization of azaarenes by sequential Knoevenagel-Michael-Cyclization reaction
• Authors of publication: Mulla, Shafeek Abdul Rashid; Chavan, Santosh S.; Pathan, Mohsinkhan Y.; Thorat, Sridhar Hanamant; Gonnade, Rajesh G.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 13.9952 ± 0.0017 Å
• b: 9.1123 ± 0.0012 Å
• c: 15.2436 ± 0.0019 Å
• α: 90°
• β: 97.909 ± 0.009°
• γ: 90°
• Cell volume: 1925.5 ± 0.4 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: 0.1388
• Residual factor for significantly intense reflections: 0.1164
• Weighted residual factors for significantly intense reflections: 0.1985
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No