Information card for entry 2239095

Structure parameters

• Common name: quinoxaline-indene
• Chemical name: 6a-Nitro-6-(2,2,7,7-tetramethyltetrahydro-3a<i>H</i>-bis[1,3]dioxolo[4,5-<i>b</i>:4',5'-<i>d</i>]pyran-5-yl)-6a,6b,7,8,9,11a-hexahydro-6<i>H</i>-spiro[chromeno[3,4-<i>a</i>]pyrrolizine-11,11'-indeno[1,2-<i>b</i>]quinoxaline]
• Formula: C39 H38 N4 O8
• Calculated formula: C39 H38 N4 O8
• SMILES: O1[C@@H]([C@@]2(N(=O)=O)[C@H]3N([C@]4(c5ccccc5c5nc6ccccc6nc45)[C@H]2c2c1cccc2)CCC3)[C@@H]1O[C@H]2OC(O[C@H]2[C@@H]2OC(O[C@H]12)(C)C)(C)C
• Title of publication: 6a-Nitro-6-(2,2,7,7-tetramethyltetrahydro-3a<i>H</i>-bis[1,3]dioxolo[4,5-<i>b</i>:4',5'-<i>d</i>]pyran-5-yl)-6a,6b,7,8,9,11a-hexahydro-6<i>H</i>-spiro[chromeno[3,4-<i>a</i>]pyrrolizine-11,11'-indeno[1,2-<i>b</i>]quinoxaline]
• Authors of publication: Anuradha, T.; Naga Siva Rao, J.; Seshadri, P. R.; Raghunathan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o38 - o39
• a: 11.315 ± 0.0009 Å
• b: 15.629 ± 0.002 Å
• c: 19.419 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3434.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1124
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes