Information card for entry 2244103

Structure parameters

• Chemical name: Methyl 4'-amino-3',5'-dicyano-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indolin]-3'-ene-5'-carboximidate
• Formula: C23 H16 N6 O3
• Calculated formula: C23 H16 N6 O3
• SMILES: N1C(=O)[C@]2(c3ccccc13)[C@@]1(C(=O)Nc3c1cccc3)C(=C(N)[C@@]2(C(=N)OC)C#N)C#N.N1C(=O)[C@@]2(c3ccccc13)[C@]1(C(=O)Nc3c1cccc3)C(=C(N)[C@]2(C(=N)OC)C#N)C#N
• Title of publication: Crystal structure and Hirshfeld surface analysis of methyl 4'-amino-3',5'-dicyano-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indolin]-3'-ene-5'-carboximidate with an unknown solvent
• Authors of publication: Naghiyev, Farid N.; Khrustalev, Victor N.; Fortalnova, Elena A.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 12.0085 ± 0.0001 Å
• b: 12.4719 ± 0.0001 Å
• c: 15.4909 ± 0.0001 Å
• α: 90°
• β: 94.489 ± 0.001°
• γ: 90°
• Cell volume: 2312.94 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes