Information card for entry 4027643

Structure parameters

• Formula: C32 H32 Br N5 O7
• Calculated formula: C32 H32 Br N5 O7
• SMILES: Brc1ccc(C(=O)OC[C@]2(O)[C@H](Nc3cc(ccc3)C(=O)C)[C@@H](N=N#N)[C@@]3(N=C(O[C@@H]3C)c3ccc(OC)cc3)[C@@]2(O)C)cc1
• 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: 18.9799 ± 0.0018 Å
• b: 28.093 ± 0.003 Å
• c: 6.3717 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3397.4 ± 0.6 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No