Crystallography Open Database

Information card for entry 7228109

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Structure parameters

Common name	(Z)-tert-butyl 3-(4-bromophenyl)-2-((diphenylphosphoryl)methyl)acrylate
Chemical name	xie-3j
Formula	C26 H26 Br O3 P
Calculated formula	C26 H26 Br O3 P
SMILES	Brc1ccc(cc1)/C=C(\CP(=O)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
Title of publication	The C-OH/P-H Dehydrative Cross-Coupling for the Construction of P-C Bond under Metal-free Conditions
Authors of publication	Xie, Peizhong; Wang, Jinyu; Fan, Jiang; Liu, Yanan; Wo, Xiangyang; Loh, Teck Peng
Journal of publication	Green Chem.
Year of publication	2017
a	6.0572 ± 0.0006 Å
b	12.7385 ± 0.0011 Å
c	16.2312 ± 0.0015 Å
α	71.599 ± 0.005°
β	85.516 ± 0.005°
γ	80.119 ± 0.005°
Cell volume	1170.35 ± 0.19 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0993
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228109.cif
205752	2018-01-26	cif/7 Fixing some Z values and formulae	7228109.cif
195744	2017-04-25	cif/ Adding structures of 7228109 via cif-deposit CGI script.	7228109.cif