Information card for entry 2006438

Structure parameters

• Formula: C16 H14 O2 S
• Calculated formula: C16 H14 O2 S
• SMILES: S(C1COc2ccc(cc2C1=O)C)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: 9.28 ± 0.05 Å
• b: 9.83 ± 0.04 Å
• c: 15.24 ± 0.1 Å
• α: 90°
• β: 93.24 ± 0.1°
• γ: 90°
• Cell volume: 1388 ± 13 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: 0.0608
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections: 0.1305
• Weighted residual factors for significantly intense reflections: 0.1225
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No