Information card for entry 4032888

Structure parameters

• Formula: C29 H24 N2 O3 S
• Calculated formula: C29 H24 N2 O3 S
• SMILES: S(=O)(=O)(n1c2c3c(n(c2c2c1cccc2)Cc1ccc(OC)cc1)cccc3)c1ccc(cc1)C
• Title of publication: One-Pot MCR-Oxidation Approach toward Indole-Fused Heteroacenes.
• Authors of publication: Santhini, P. V.; Krishnan R, Akhil; Babu, Sheba Ann; Simethy, Betna Shamlin; Das, Gourab; Praveen, Vakayil K.; Varughese, Sunil; John, Jubi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10537 - 10548
• a: 10.969 ± 0.006 Å
• b: 14.515 ± 0.006 Å
• c: 15.54 ± 0.007 Å
• α: 90°
• β: 109.929 ± 0.008°
• γ: 90°
• Cell volume: 2326 ± 1.9 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.1157
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No