Information card for entry 2241340

Structure parameters

• Chemical name: 4,11-Dihydroxy-13-methyl-1,8-di-<i>p</i>-tolyl-2,9-dithia-13-azadispiro[4.1.4^7^.3^5^]tetradecan-6-one
• Formula: C26 H31 N O3 S2
• Calculated formula: C26 H31 N O3 S2
• SMILES: c1(ccc(cc1)[C@H]1[C@]2([C@@H](CS1)O)CN(C[C@@]1([C@H](CS[C@@H]1c1ccc(cc1)C)O)C2=O)C)C
• Title of publication: Crystal structures of two 2,9-dithia-13-azadispiro[4.1.4^7^.3^5^]tetradecan-6-ones
• Authors of publication: Viswanathan, Vijayan; Bharkavi, Shanmugavel; Perumal, Subbu; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: 1516 - 1520
• a: 10.716 ± 0.0008 Å
• b: 8.557 ± 0.0005 Å
• c: 25.696 ± 0.0003 Å
• α: 90°
• β: 92.374 ± 0.005°
• γ: 90°
• Cell volume: 2354.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes