Information card for entry 2000326

Structure parameters

• Formula: C18 H22 O2
• Calculated formula: C18 H22 O2
• SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1CCC2=O)C
• Title of publication: Structure of 9β-estrone
• Authors of publication: Duax, W. L.; Griffin, J. F.; Strong, P. D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1991
• Journal volume: 47
• Journal issue: 5
• Pages of publication: 1096 - 1097
• a: 9.527 ± 0.002 Å
• b: 11.182 ± 0.003 Å
• c: 7.078 ± 0.001 Å
• α: 90°
• β: 108.45 ± 0.01°
• γ: 90°
• Cell volume: 715.3 ± 0.3 ų
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 1 21 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No