Information card for entry 2006436

Structure parameters

• Common name: estrone-3-glucuronide
• Chemical name: 17-oxoestra-1,3,5(10)-triene-3-yl-b-D-glucopyranosiduronic acid hydrate
• Formula: C24 H32 O9
• Calculated formula: C24 H29 O9
• SMILES: O=C1[C@]2(CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)ccc34)[C@@H]2CC1)C.O
• Title of publication: An Estrone‒Glucuronide Conjugate
• Authors of publication: C. Mark Smales; Leonard F. Blackwell; Joyce M. Waters; Anthony K. Burrell
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 1082 - 1084
• a: 7.0337 ± 0.0002 Å
• b: 8.3981 ± 0.0002 Å
• c: 37.9873 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2243.9 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0636
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections: 0.133
• Weighted residual factors for significantly intense reflections: 0.1135
• Goodness-of-fit parameter for all reflections: 1.132
• Goodness-of-fit parameter for significantly intense reflections: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No