Information card for entry 4027645

Structure parameters

• Formula: C51 H62 N6 O5 Si
• Calculated formula: C51 H62 N6 O5 Si
• SMILES: [Si](O[C@@]1([C@@H](Nc2cc(ccc2)C(=C)C)[C@H](N=N#N)[C@](N)([C@]1(OCc1ccccc1)C)[C@@H](OC(=O)N(C)C)C)COCc1ccccc1)(c1ccccc1)(c1ccccc1)C(C)(C)C
• Title of publication: Total Synthesis of Pactamycin and Pactamycate: A Detailed Account
• Authors of publication: Stephen Hanessian; Ramkrishna Reddy Vakiti; Stéphane Dorich; Shyamapada Banerjee; Benoît Deschênes-Simard
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9458 - 9472
• a: 11.312 ± 0.0002 Å
• b: 18.9201 ± 0.0003 Å
• c: 22.2551 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4763.13 ± 0.14 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0362
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No