Information card for entry 7210437

Structure parameters

• Formula: C21 H13 N O S2
• Calculated formula: C21 H13 N O S2
• SMILES: S1c2ccccc2C2C3CSc4ccccc4C=3OC(/C=2C1)=C\C#N
• 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: 7.354 ± 0.007 Å
• b: 10.16 ± 0.009 Å
• c: 11.44 ± 0.011 Å
• α: 106.88 ± 0.03°
• β: 98.32 ± 0.04°
• γ: 93.54 ± 0.04°
• Cell volume: 804.4 ± 1.3 ų
• Cell temperature: 152 ± 2 K
• Ambient diffraction temperature: 152 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No