Information card for entry 1560298

Structure parameters

• Chemical name: methyl 4-(5,5-difluoro-5H-4l4,5l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-10-yl)-2-methylene-3-phenylpentanoate
• Formula: C22 H21 B F2 N2 O2
• Calculated formula: C22 H21 B F2 N2 O2
• SMILES: O=C(OC)C(=C)[C@@H]([C@@H](C1=c2[n](ccc2)[B](F)(F)n2c1ccc2)C)c1ccccc1.O=C(OC)C(=C)[C@H]([C@H](C1=c2[n](ccc2)[B](F)(F)n2c1ccc2)C)c1ccccc1
• Title of publication: Studying the reactivity of alkyl substituted BODIPYs: first enantioselective addition of BODIPY to MBH carbonates
• Authors of publication: Meazza, Marta; Cruz, Carlos M.; Ortuño, Ana M.; Cuerva, Juan M.; Crovetto, Luis; Rios, Ramon
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4503 - 4508
• a: 12.6493 ± 0.0002 Å
• b: 9.244 ± 0.0002 Å
• c: 18.0005 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2104.8 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No