Information card for entry 7223485

Structure parameters

• Chemical name: 3-amino-1-(4-chlorophenyl)-1',3'-dimethyl-2',4',6'-trioxo-2',3',4',6,6',7,8,8a-octahydro-1H,1'H-spiro[naphthalene-2,5'-pyrimidine]-4-carbonitrile
• Formula: C22 H21 Cl N4 O3
• Calculated formula: C22 H21 Cl N4 O3
• SMILES: Clc1ccc(cc1)[C@H]1[C@H]2C(=CCCC2)C(=C(N)C21C(=O)N(C(=O)N(C2=O)C)C)C#N.Clc1ccc(cc1)[C@@H]1[C@@H]2C(=CCCC2)C(=C(N)C21C(=O)N(C(=O)N(C2=O)C)C)C#N
• Title of publication: A Facile and Green Approach for the Synthesis of Spiro[naphthalene-2,5'-pyrimidine]-4-carbonitrile via One-Pot Three-Component Condensation Reaction using DBU as Catalyst
• Authors of publication: M, Rajeswari; Saluja, Pooja; Khurana, Jitender
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 22.6632 ± 0.0011 Å
• b: 10.9979 ± 0.0003 Å
• c: 17.6446 ± 0.0008 Å
• α: 90°
• β: 110.416 ± 0.005°
• γ: 90°
• Cell volume: 4121.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1448
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No