Information card for entry 2226722

Structure parameters

• Chemical name: 10-Hydroxy-10-(1,3-thiazol-2-ylmethyl)phenanthren-9(10<i>H</i>)-one
• Formula: C18 H13 N O2 S
• Calculated formula: C18 H13 N O2 S
• SMILES: s1c(ncc1)CC1(O)C(=O)c2ccccc2c2ccccc12
• Title of publication: 10-Hydroxy-10-(1,3-thiazol-2-ylmethyl)phenanthren-9(10<i>H</i>)-one
• Authors of publication: Fun, Hoong-Kun; Goh, Jia Hao; Liu, Yang; Zhang, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1683 - o1684
• a: 12.5623 ± 0.0017 Å
• b: 7.3222 ± 0.001 Å
• c: 15.462 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1422.3 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes