Information card for entry 7128391

Structure parameters

• Formula: C16 H19 Br O
• Calculated formula: C16 H19 Br O
• SMILES: Brc1ccc([C@@H]2[C@@H]([C@@](O)(C#C)C(C)(C)C)C2)cc1.Brc1ccc([C@H]2[C@H]([C@](O)(C#C)C(C)(C)C)C2)cc1
• Title of publication: Decarboxylation-triggered homo-Nazarov cyclization of cyclic enol carbonates catalyzed by rhenium complex.
• Authors of publication: Kimaru, Natsuki; Komatsuki, Keiichi; Saito, Kodai; Yamada, Tohru
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 50
• Pages of publication: 6133 - 6136
• a: 6.7413 ± 0.0005 Å
• b: 11.063 ± 0.0008 Å
• c: 11.1739 ± 0.0008 Å
• α: 65.911 ± 0.002°
• β: 76.843 ± 0.003°
• γ: 81.307 ± 0.003°
• Cell volume: 739.2 ± 0.09 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.53
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No