Crystallography Open Database

Information card for entry 7159583

Preview

Coordinates	7159583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Br O4
Calculated formula	C18 H15 Br O4
SMILES	Brc1ccc(C(OC(=O)/C=C/c2ccccc2)C(=O)OC)cc1
Title of publication	Borane catalyzed transesterification of <i>tert</i>-butyl esters using α-aryl α-diazoesters.
Authors of publication	Yan, Maying; Xiao, Lei; Xiong, Jiangkun; Jin, Lvnan; Stephan, Douglas W.; Guo, Jing
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	41
Pages of publication	8279 - 8283
a	5.8727 ± 0.0002 Å
b	9.1764 ± 0.0003 Å
c	15.6457 ± 0.0005 Å
α	76.228 ± 0.001°
β	82.963 ± 0.001°
γ	83.75 ± 0.001°
Cell volume	809.96 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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