Information card for entry 4115839

Structure parameters

• Formula: C23 H31 O4 P
• Calculated formula: C23 H31 O4 P
• SMILES: P1(=O)(Oc2c(cc(cc2Cc2cc(cc(c2O1)C(C)(C)C)C)C)C(C)(C)C)O
• Title of publication: Very Strong C-H...O, N-H...O, and O-H...O Hydrogen Bonds Involving a Cyclic Phosphate
• Authors of publication: K. C. Kumara Swamy; Sudha Kumaraswamy; Praveen Kommana
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 12642 - 12649
• a: 9.345 ± 0.003 Å
• b: 10.092 ± 0.002 Å
• c: 12.695 ± 0.002 Å
• α: 88.11 ± 0.02°
• β: 69.93 ± 0.02°
• γ: 83.13 ± 0.03°
• Cell volume: 1116.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No