Information card for entry 4512635

Structure parameters

• Common name: (bes)bhq)
• Chemical name: beta-estradiol:benzo[h]quinoline 1:1
• Formula: C31 H33 N O2
• Calculated formula: C31 H33 N O2
• SMILES: c1cc(cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1O)C)O.c1ccc2c(c3ccccc3cc2)n1
• Title of publication: Molecular Recognition of Steroid Hormones in the Solid State: Stark Differences in Cocrystallization of β-Estradiol and Estrone
• Authors of publication: Ardila-Fierro, Karen J.; André, Vânia; Tan, Davin; Duarte, M. Teresa; Lancaster, Robert W.; Karamertzanis, Panagiotis G.; Friščić, Tomislav
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1492
• a: 7.395 ± 0.008 Å
• b: 18.402 ± 0.019 Å
• c: 18.563 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2526 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No