Information card for entry 1505767

Structure parameters

• Formula: C19 H28 N2 O3
• Calculated formula: C19 H28 N2 O3
• SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C.NC(=O)N
• Title of publication: Experimental Charge Density Study of Estrogens: 17β-Estradiol·Urea
• Authors of publication: Parrish, Damon; Zhurova, Elizabeth A.; Kirschbaum, Kristin; Pinkerton, A. Alan
• Journal of publication: The Journal of Physical Chemistry B
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 51
• Pages of publication: 26442 - 26447
• a: 7.9022 ± 0.0009 Å
• b: 9.2228 ± 0.001 Å
• c: 24.589 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1792.1 ± 0.4 ų
• Cell temperature: 100 ± 0.1 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 significantly intense reflections: 0.0168
• Weighted residual factors for all reflections included in the refinement: 0.0142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No