Information card for entry 1503265

Structure parameters

• Formula: C14 H17 Br2 Cl2 N5 O3 S
• Calculated formula: C14 H17 Br2 Cl2 N5 O3 S
• SMILES: Brc1cc2C(=O)NCC(Cc3ncn(S(=O)(=O)N(C)C)c3)n2c1Br.C(Cl)Cl
• Title of publication: Asymmetric total synthesis of ent-cyclooroidin.
• Authors of publication: Mukherjee, Sabuj; Sivappa, Rasapalli; Yousufuddin, Muhammed; Lovely, Carl J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 4940 - 4943
• a: 7.1542 ± 0.001 Å
• b: 10.488 ± 0.0014 Å
• c: 15.104 ± 0.002 Å
• α: 71.185 ± 0.002°
• β: 82.371 ± 0.002°
• γ: 74.79 ± 0.002°
• Cell volume: 1033.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No