Information card for entry 7221979

Structure parameters

• Chemical name: 6'-(4-methoxyphenyl)-7'-nitro-3',6',7',7a'-tetrahydro-1'H-spiro[indeno[1,2-b]quinoxaline-11,5'-pyrrolo[1,2-c]thiazole]
• Formula: C27 H22 N4 O3 S
• Calculated formula: C27 H22 N4 O3 S
• SMILES: c12ccccc1nc1c3ccccc3[C@]3(c1n2)[C@@H](c1ccc(cc1)OC)[C@@H]([C@@H]1CSCN31)N(=O)=O.c12ccccc1nc1c3ccccc3[C@@]3(c1n2)[C@H](c1ccc(cc1)OC)[C@H]([C@H]1CSCN31)N(=O)=O
• Title of publication: An experimental and theoretical study on the regioselective synthesis of a new class of spiropyrrolothiazoles with quinoxalines motifs via 1,3-dipolar cycloaddition reaction. An evaluation of DFT methods
• Authors of publication: Hamzehloueian, Mahshid; Sarrafi, Yaghoub; Aghaei, Zahra
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.1308 ± 0.0014 Å
• b: 10.1837 ± 0.0013 Å
• c: 13.2866 ± 0.0018 Å
• α: 94.706 ± 0.011°
• β: 104.718 ± 0.011°
• γ: 117.139 ± 0.01°
• Cell volume: 1148.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No