Information card for entry 4024201

Structure parameters

• Chemical name: 3,4-dihydrodiol-benzo[c]phenanthrene
• Formula: C18 H14 O2
• Calculated formula: C18 H14 O2
• SMILES: O[C@@H]1C=Cc2c([C@H]1O)ccc1ccc3ccccc3c21.O[C@H]1C=Cc2c([C@@H]1O)ccc1ccc3ccccc3c21
• Title of publication: Synthetic, Crystallographic, Computational, and Biological Studies of 1,4-Difluorobenzo[c]phenanthrene and Its Metabolites
• Authors of publication: Suyeal Bae; Heduck Mah; Surendrakumar Chaturvedi; Tamara Musafia Jeknic; William M. Baird; Amy K. Katz; H. L. Carrell; Jenny P. Glusker; Takao Okazaki; Kenneth K. Laali; Barbara Zajc; Mahesh K. Lakshman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 7625 - 7633
• a: 7.814 ± 0.007 Å
• b: 8.174 ± 0.002 Å
• c: 20.263 ± 0.002 Å
• α: 90°
• β: 94.6 ± 0.02°
• γ: 90°
• Cell volume: 1290.1 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1116
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.608
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No