Information card for entry 7221813

Structure parameters

• Formula: C25 H23 Br2 O P S
• Calculated formula: C25 H23 Br2 O P S
• SMILES: Brc1ccc(C2=C(C(OP2(=S)c2ccccc2)(CC)CC)c2ccc(Br)cc2)cc1
• Title of publication: Copper-Mediated Reaction of Oxazirconacyclopentenes with Dichlorophenylphosphine: A New Pathway for the Formation of 1,2-oxaphosphole Derivatives
• Authors of publication: Xi, Chanjuan; Zhou, Yiqing; Wang, Sheng; Chen, Chao
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 21.402 ± 0.004 Å
• b: 15.012 ± 0.003 Å
• c: 15.999 ± 0.003 Å
• α: 90°
• β: 110 ± 0.03°
• γ: 90°
• Cell volume: 4830.3 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2124
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No