Information card for entry 2014479

Structure parameters

• Chemical name: 3-Benzyloxy-16-[(N-methyl-N-phenylamino)methylidene]oestra-1,3,5(10)-trien- 17-one
• Formula: C33 H35 N O2
• Calculated formula: C33 H35 N O2
• SMILES: O(c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=C/N(C)c1ccccc1)\C2=O)C)Cc1ccccc1
• Title of publication: 3-Benzyloxy-16-[(<i>N</i>-methyl-<i>N</i>-phenylamino)methylidene]estra-1,3,5(10)-trien-17-one
• Authors of publication: Matsumoto, Taisuke; Watanabe, Masataka; Matsumoto, Tomohiro; Mataka, Shuntaro; Thiemann, Thies
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o813 - o814
• a: 6.1333 ± 0.0002 Å
• b: 11.478 ± 0.0005 Å
• c: 35.447 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2495.4 ± 0.2 ų
• Cell temperature: 123.1 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: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No