Information card for entry 4023494

Structure parameters

• Chemical name: 9-Anthracen-9-ylmethyl-8-phenyl-7,8,9,10-tetrahydro-6-oxa- 9-aza-5-bora-benzocycloocten-5-ol
• Formula: C31 H28 B N O2
• Calculated formula: C31 H28 B N O2
• SMILES: O1B(OC)c2c(cccc2)CN([C@H](c2ccccc2)C1)Cc1c2c(cc3c1cccc3)cccc2
• Title of publication: Chiral Mono Boronic Acid As Fluorescent Enantioselective Sensor for Mono α-Hydroxyl Carboxylic Acids
• Authors of publication: Lina Chi; Jianzhang Zhao; Tony D. James
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4684 - 4687
• a: 10.677 ± 0.002 Å
• b: 10.959 ± 0.002 Å
• c: 21.188 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2479.1 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.1173
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No