Information card for entry 4033856

Structure parameters

• Chemical name: 2a-hydroxy-10e-methyl-1a,2,2a,3,4,4a,4b,5,6,9,10,10c,10d,10e-tetradecahydrocyclobuta[3,4]cyclopenta[1,7]indeno[5,6-a]naphthalen-8(1H)-one hydrate
• Formula: C21 H27 O2.5
• Calculated formula: C21 H27 O2.5
• SMILES: O[C@]12C[C@H]3C[C@@H]4[C@H]3[C@@]1(C)[C@@H](CC2)[C@H]1C4=C2C(=CC(=O)CC2)CC1.O
• Title of publication: Intramolecular [2 + 2] Photocycloaddition of Altrenogest: Confirmation of Product Structure, Theoretical Mechanistic Insight, and Bioactivity Assessment.
• Authors of publication: Pflug, Nicholas C.; Patterson, Eric V.; Martinović-Weigelt, Dalma; Kolodziej, Edward P.; Gloer, James B.; McNeill, Kristopher; Cwiertny, David M.; Wammer, Kristine H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11366 - 11371
• a: 15.6307 ± 0.0001 Å
• b: 15.6307 ± 0.0001 Å
• c: 12.5351 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2652.26 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No