Information card for entry 2243855

Structure parameters

• Chemical name: Ethyl 6'-amino-2'-(chloromethyl)-5'-cyano-2-oxo-1,2-dihydrospiro[indoline-3,4'-pyran]-3'-carboxylate
• Formula: C17 H14 Cl N3 O4
• Calculated formula: C17 H14 Cl N3 O4
• SMILES: ClCC1=C(C2(C(=O)Nc3ccccc23)C(=C(O1)N)C#N)C(=O)OCC
• Title of publication: Crystal structure and Hirshfeld surface analysis of ethyl 6'-amino-2'-(chloromethyl)-5'-cyano-2-oxo-1,2-dihydrospiro[indoline-3,4'-pyran]-3'-carboxylate
• Authors of publication: Naghiyev, Farid N.; Grishina, Maria M.; Khrustalev, Victor N.; Akkurt, Mehmet; Huseynova, Afet T.; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 7
• Pages of publication: 739 - 743
• a: 8.0218 ± 0.0002 Å
• b: 10.2278 ± 0.0003 Å
• c: 10.6714 ± 0.0003 Å
• α: 98.8503 ± 0.0007°
• β: 108.005 ± 0.0007°
• γ: 96.3852 ± 0.0006°
• Cell volume: 810.92 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes