Information card for entry 7210435

Structure parameters

• Formula: C26 H23 Cl N2 O S2
• Calculated formula: C26 H23 Cl N2 O S2
• SMILES: Clc1ccc2SCC(=C(c2c1)C1C(=O)c2ccccc2SC1)C(=C\C#N)/N1CCCCC1
• Title of publication: Partially reduced thiochromene based oxathiahelicenes: crystallographic, computational and Hirschfeld surface analyses
• Authors of publication: Kumar, Abhinav; Hüch, Volker; Ram, Vishnu Ji
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 35
• Pages of publication: 7019
• a: 16.2099 ± 0.0006 Å
• b: 11.0498 ± 0.0004 Å
• c: 12.7896 ± 0.0005 Å
• α: 90°
• β: 103.183 ± 0.002°
• γ: 90°
• Cell volume: 2230.45 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No