Information card for entry 7151321

Structure parameters

• Formula: C53 H48 Cl N3 O5
• Calculated formula: C53 H48 Cl N3 O5
• SMILES: c1(cccc2c1C1(c3ccccc3O2)c2ccccc2Oc2cccc(c12)O)O.c1ccc(cc1)C[N+]12CC[C@H]([C@H](C1)C=C)C[C@H]2[C@@H](c1ccnc2c1cccc2)O.C(#N)C.[Cl-]
• Title of publication: Practical synthesis of chiral 9,9'-spirobixanthene-1,1'-diol.
• Authors of publication: Zhang, Weicheng; Wu, Shulin; Zhang, Zhaoguo; Yennawar, Hemant; Zhang, Xumu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 24
• Pages of publication: 4474 - 4477
• a: 14.322 ± 0.004 Å
• b: 8.975 ± 0.002 Å
• c: 17.157 ± 0.004 Å
• α: 90°
• β: 97.742 ± 0.005°
• γ: 90°
• Cell volume: 2185.3 ± 0.9 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No