Information card for entry 2014153

Structure parameters

• Chemical name: 2'-Amino-3-methoxypyrimidino[5',4':16,17]oestra-1,3,5(10),16-tetraene
• Formula: C21 H25 N3 O
• Calculated formula: C21 H25 N3 O
• SMILES: O(c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1Cc1c2nc(nc1)N)C)C
• Title of publication: 2'-Amino-3-methoxypyrimidino[5',4':16,17]estra-1,3,5(10),16-tetraene
• Authors of publication: Matsumoto, Tomohiro; Matsumoto, Taisuke; Watanabe, Masataka; Mataka, Shuntaro; Thiemann, Thies
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o501 - o502
• a: 8.198 ± 0.002 Å
• b: 9.303 ± 0.002 Å
• c: 22.644 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1727 ± 0.7 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: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes