Information card for entry 7204316

Structure parameters

• Formula: C13 H10 Br N O2
• Calculated formula: C13 H10 Br N O2
• SMILES: Brc1ccc2O[C@@H]3CC(=O)CC[C@@]3(c2c1)C#N.Brc1ccc2O[C@H]3CC(=O)CC[C@]3(c2c1)C#N
• Title of publication: Regiocontrolled synthesis of the macrocyclic polyamine alkaloid (±)-lunarine, a time-dependent inhibitor of trypanothione reductase
• Authors of publication: Hamilton, Chris J.; Fairlamb, Alan H.; Eggleston, Ian M.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 8
• Pages of publication: 1115
• a: 7.5226 ± 0.0015 Å
• b: 9.1659 ± 0.0018 Å
• c: 9.3917 ± 0.0019 Å
• α: 84.65 ± 0.03°
• β: 74.43 ± 0.03°
• γ: 66.85 ± 0.03°
• Cell volume: 573.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No