Information card for entry 1506285

Structure parameters

• Formula: C37 H52 N2 O7
• Calculated formula: C37 H52 N2 O7
• SMILES: O([C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@]1([C@@H]2[C@H]([C@@]2(OC2)C)CC1)C)C)C)C)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Stereochemical course in water addition during LUP1-catalyzed triterpene cyclization.
• Authors of publication: Kushiro, Tetsuo; Hoshino, Masaki; Tsutsumi, Takehiko; Kawai, Ken-ichi; Shiro, Motoo; Shibuya, Masaaki; Ebizuka, Yutaka
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 24
• Pages of publication: 5589 - 5592
• a: 7.942 ± 0.005 Å
• b: 10.334 ± 0.006 Å
• c: 19.787 ± 0.012 Å
• α: 90°
• β: 92.16 ± 0.05°
• γ: 90°
• Cell volume: 1622.8 ± 1.7 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No