Information card for entry 7225085

Structure parameters

• Formula: C22 H16 O3
• Calculated formula: C22 H16 O3
• SMILES: O1c2c(c3c(OC1)ccc1c3cccc1)c1cc(OC)ccc1cc2
• Title of publication: Synthesis of enantiomerically pure helicene-like mono 1,3-oxazines from 1,1’-binaphthyl-2,2’,7-triol and study of their chiroptical properties
• Authors of publication: Bedekar, Ashutosh; Mothuku, Shyam Sundar
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.9608 ± 0.0003 Å
• b: 9.4348 ± 0.0003 Å
• c: 10.0343 ± 0.0003 Å
• α: 90°
• β: 113.748 ± 0.004°
• γ: 90°
• Cell volume: 863.16 ± 0.05 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.6369
• Diffraction radiation wavelength: 1.54184 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No