Information card for entry 1506102

Structure parameters

• Formula: C16 H16 B N O4
• Calculated formula: C16 H16 B N O4
• SMILES: O=C(OC)C1=C(C(=O)OC)[B]2([n]3ccccc3)C=CC1C=C2
• Title of publication: 1-Borabarrelene derivatives via Diels-Alder additions to borabenzenes.
• Authors of publication: Wood, Thomas K.; Piers, Warren E.; Keay, Brian A.; Parvez, Masood
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 13
• Pages of publication: 2875 - 2878
• a: 7.697 ± 0.004 Å
• b: 13.53 ± 0.006 Å
• c: 15.046 ± 0.004 Å
• α: 90°
• β: 104.33 ± 0.02°
• γ: 90°
• Cell volume: 1518.1 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No