Information card for entry 1512587

Structure parameters

• Formula: C18 H15 Br O3
• Calculated formula: C18 H15 Br O3
• SMILES: Brc1cc([C@@H]2CC(=O)OC=C2c2ccccc2)ccc1OC
• Title of publication: Asymmetric N-Heterocyclic Carbene (NHC)-Catalyzed Annulation of Modified Enals with Enolizable Aldehydes
• Authors of publication: Yetra, Santhivardhana Reddy; Kaicharla, Trinadh; Kunte, Sunita S.; Gonnade, Rajesh G.; Biju, Akkattu T.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 5202
• a: 6.2782 ± 0.0007 Å
• b: 9.3617 ± 0.0012 Å
• c: 13.9272 ± 0.0017 Å
• α: 90°
• β: 100.666 ± 0.009°
• γ: 90°
• Cell volume: 804.42 ± 0.17 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No