Information card for entry 1503205

Structure parameters

• Formula: C20 H25 Br2 N O4
• Calculated formula: C20 H25 Br2 N O4
• SMILES: Br[C@@]12[C@@]3(C(=O)N([C@]45[C@H]2[C@]2([C@@]4(O[C@@H]3[C@@H]2Br)COC5)C)CC)[C@H](CC1=O)C(C)C
• Title of publication: Tetraquinanes via [4 + 4] photocycloaddition/transannular ring closure.
• Authors of publication: Chen, Peiling; Carroll, Patrick J.; Sieburth, Scott McN
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 20
• Pages of publication: 4510 - 4512
• a: 6.6549 ± 0.0005 Å
• b: 13.8696 ± 0.0011 Å
• c: 21.4953 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1984 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0462
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No