Information card for entry 2006439

Structure parameters

• Formula: C16 H14 O3 S
• Calculated formula: C16 H14 O3 S
• SMILES: S(C1COc2ccc(OC)cc2C1=O)c1ccccc1
• Title of publication: 6-Methyl-3-phenylthiochroman-4-one and 6-Methoxy-3-phenylthiochroman-4-one: Configurational Preference of the Phenylthio Group at the Third Position due to Remote Substitution
• Authors of publication: Sriram, D.; Srinivasan, S.; Santhosh, K.C.; Balasubramanian, K.K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 1073 - 1075
• a: 13.113 ± 0.004 Å
• b: 15.26 ± 0.006 Å
• c: 6.762 ± 0.005 Å
• α: 90°
• β: 92.36 ± 0.04°
• γ: 90°
• Cell volume: 1352 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.059
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections: 0.1306
• Weighted residual factors for significantly intense reflections: 0.1214
• Goodness-of-fit parameter for all reflections: 1.058
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No