Information card for entry 7226061

Structure parameters

• Chemical name: (4S)-2-amino-4-[(3R)-2-oxo-3,3a,4,5,6,7-hexahydro-2H-indol-3-yl]-6-[(oxoimino)-$l^{1}-oxidanyl]-4a,5,6,7,8,8a-hexahydro-4H-chromene-3-carbonitrile
• Formula: C18 H12 N4 O4
• Calculated formula: C18 H12 N4 O4
• SMILES: O1c2c([C@H](C(=C1N)C#N)[C@@H]1c3c(NC1=O)cccc3)cc(N(=O)=O)cc2.O1c2c([C@@H](C(=C1N)C#N)[C@H]1c3c(NC1=O)cccc3)cc(N(=O)=O)cc2
• Title of publication: Green Chemistry Oriented Multi-Component Strategy to Hybrid Heterocycle
• Authors of publication: B, Rajarathinam; Kandhasamy, kumaravel; Gnanasambandam, Vasuki
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.712 ± 0.0017 Å
• b: 9.422 ± 0.002 Å
• c: 12.348 ± 0.003 Å
• α: 68 ± 0.02°
• β: 70.789 ± 0.019°
• γ: 71.259 ± 0.003°
• Cell volume: 864.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1381
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.229
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No