Information card for entry 7159198

Structure parameters

• Formula: C42 H43 Cl2 N O S
• Calculated formula: C41 H40 N O S
• SMILES: s1c2C(c3n(c4c(c3C(c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)c2cc1)cccc4)C)(c1ccccc1)c1ccccc1
• Title of publication: Construction of heterocycle-fused tetrahydrocarbazoles through a formal [3 + 3]-annulation of 2-indolylmethanols with <i>para</i>-quinone methides.
• Authors of publication: Singh, Gurdeep; Sharma, Sonam; Pandey, Rajat; Rekha, ?; Vijaya Anand, Ramasamy
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 12
• Pages of publication: 2493 - 2498
• a: 9.2987 ± 0.0004 Å
• b: 12.1896 ± 0.0005 Å
• c: 17.6436 ± 0.0008 Å
• α: 109.223 ± 0.004°
• β: 90.262 ± 0.004°
• γ: 104.83 ± 0.004°
• Cell volume: 1816.78 ± 0.15 ų
• Cell temperature: 298 ± 0.1 K
• Ambient diffraction temperature: 298 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No