Information card for entry 1506037

Structure parameters

• Formula: C37.4 H45.85 Cl2.95 N2 O7
• Calculated formula: C37.4 H45.85 Cl2.95 N2 O7
• SMILES: Clc1c(OC)ccc(C[C@H]2NC(=O)C=C3C(=CC[C@@H](OC(=O)[C@@H](OC(=O)C(CNC2=O)(C)C)CC(C)C)C3)c2ccccc2)c1.ClC(Cl)Cl.CCCCC
• Title of publication: Total synthesis of cryptophycin analogues via a scaffold approach.
• Authors of publication: McCubbin, J. Adam; Maddess, Matthew L.; Lautens, Mark
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 14
• Pages of publication: 2993 - 2996
• a: 10.458 ± 0.0003 Å
• b: 17.824 ± 0.0005 Å
• c: 21.122 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3937.2 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1032
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No