Information card for entry 4513793

Structure parameters

• Formula: C43 H44 O5.5 P
• Calculated formula: C43 H44 O5.5 P
• SMILES: P1(=O)(O)Oc2c(c3ccccc3cc2c2c(O1)c(ccc2)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(OC)ccc2ccccc12.OCC
• Title of publication: Hydrogen Bonds-Enabled Design of aC1-Symmetric Chiral Brønsted Acid Catalyst
• Authors of publication: Momiyama, Norie; Funayama, Kosuke; Noda, Hirofumi; Yamanaka, Masahiro; Akasaka, Naohiko; Ishida, Shintaro; Iwamoto, Takeaki; Terada, Masahiro
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 949
• a: 15.3957 ± 0.0013 Å
• b: 31.578 ± 0.003 Å
• c: 17.2918 ± 0.0015 Å
• α: 90°
• β: 111.265 ± 0.001°
• γ: 90°
• Cell volume: 7834.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No