Information card for entry 7152105

Structure parameters

• Formula: C17 H13 Cl N2 O2 S
• Calculated formula: C17 H13 Cl N2 O2 S
• SMILES: S1c2ccc(Cl)cc2C2OC(=O)C(=C(N3CCCC3)C=2C1)C#N
• Title of publication: Non-catalytic approach to the synthesis of partially reduced 'S' shaped dioxathia- and oxadithiahelicenes through base induced inter- and intramolecular C-C bond formation.
• Authors of publication: Maurya, Hardesh K.; Tandon, Vishnu K.; Kumar, Brijesh; Kumar, Abhinav; Huch, Volker; Ram, Vishnu Ji
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 605 - 613
• a: 8.7105 ± 0.0006 Å
• b: 8.3893 ± 0.0006 Å
• c: 41.097 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3003.2 ± 0.4 ų
• Cell temperature: 132 ± 2 K
• Ambient diffraction temperature: 132 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No