Information card for entry 4036504

Structure parameters

• Formula: C20 H12 O2
• Calculated formula: C17 H22 O2
• SMILES: O([C@]1(c2cc(O)ccc2)C[C@@H]2C[C@@H]3[C@H]1C[C@H](C2)C3)C.O([C@@]1(c2cc(O)ccc2)C[C@H]2C[C@H]3[C@@H]1C[C@@H](C2)C3)C
• Title of publication: Reactivity of Cations and Zwitterions Formed in Photochemical and Acid-Catalyzed Reactions from m-Hydroxycycloalkyl-Substituted Phenol Derivatives.
• Authors of publication: Cindro, Nikola; Antol, Ivana; Mlinarić-Majerski, Kata; Halasz, Ivan; Wan, Peter; Basarić, Nikola
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12420 - 12430
• a: 6.5381 ± 0.0001 Å
• b: 16.2344 ± 0.0002 Å
• c: 13.3793 ± 0.0002 Å
• α: 90°
• β: 100.433 ± 0.001°
• γ: 90°
• Cell volume: 1396.63 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No