Information card for entry 1504566

Structure parameters

• Formula: C38 H45 N2 O9
• Calculated formula: C38 H45 N2 O9
• SMILES: c1(c2cc(c(c3c2C[C@H]2[C@H]4C=C(C(=O)C[C@@]34CCN2C)OC)O)OC)cc(c(c2c1C[C@H]1[C@H]3C=C(C(=O)C[C@@]23CCN1C)OC)O)OC.O
• Title of publication: Biocatalyzed cross-coupling of sinomenine and guaiacol by Antrodiella semisupina.
• Authors of publication: Deng, Zhang-Shuang; Li, Jian-Xin; Teng, Peng; Li, Peng; Sun, Xiao-Ru
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1119 - 1122
• a: 10.838 ± 0.004 Å
• b: 16.454 ± 0.006 Å
• c: 22.53 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4018 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.1073
• Weighted residual factors for significantly intense reflections: 0.3028
• Weighted residual factors for all reflections included in the refinement: 0.3148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.376
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No