Information card for entry 2242830

Structure parameters

• Chemical name: 5'-Methyl-6a,6b,7,11a-tetrahydro-6<i>H</i>,9<i>H</i>-spiro[chromeno[3',4':3,4]pyrrolo[1,2-<i>c</i>]thiazole-11,3'-indoline]-2',6-dione
• Formula: C21 H18 N2 O3 S
• Calculated formula: C21 H18 N2 O3 S
• SMILES: S1C[C@@H]2N(C1)[C@]1([C@H]3c4c(OC(=O)[C@@H]23)cccc4)C(=O)Nc2ccc(cc12)C.S1C[C@H]2N(C1)[C@@]1([C@@H]3c4c(OC(=O)[C@H]23)cccc4)C(=O)Nc2ccc(cc12)C
• Title of publication: Crystal structures of 6a,6b,7,11a-tetrahydro-6<i>H</i>,9<i>H</i>-spiro[chromeno[3',4':3,4]pyrrolo[1,2-<i>c</i>]thiazole-11,3'-indoline]-2',6-dione and 5'-methyl-6a,6b,7,11a-tetrahydro-6<i>H</i>,9<i>H</i>-spiro[chromeno[3',4':3,4]pyrrolo[1,2-<i>c</i>]thiazole-11,3'-indoline]-2',6-dione
• Authors of publication: Pangajavalli, S.; Ranjithkumar, R.; Srinivasan, N.; Ramaswamy, S.; Selvanayagam, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 246 - 250
• a: 8.3648 ± 0.0005 Å
• b: 9.7648 ± 0.0006 Å
• c: 11.9677 ± 0.0007 Å
• α: 112.622 ± 0.001°
• β: 99.388 ± 0.001°
• γ: 91.885 ± 0.001°
• Cell volume: 885.31 ± 0.09 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: 0.0518
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes