Crystallography Open Database

Information card for entry 1573214

Preview

Coordinates	1573214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 Br O3
Calculated formula	C14 H13 Br O3
SMILES	Brc1ccc(cc1)C1CC(=C(OC(=O)C)C=O)C1
Title of publication	Tandem Rh(ii)-catalyzed 1,3-acyloxy migration/intermolecular [2 + 2] cycloaddition of electron-deficient propargylic esters with alkenes and alkynes.
Authors of publication	Xu, Zurong; Zhu, Dong; Wu, Rui; Zhu, Shifa
Journal of publication	Chemical science
Year of publication	2024
Journal volume	16
Journal issue	1
Pages of publication	205 - 210
a	6.5459 ± 0.0006 Å
b	7.4134 ± 0.0004 Å
c	27.118 ± 0.003 Å
α	90°
β	96.115 ± 0.009°
γ	90°
Cell volume	1308.5 ± 0.2 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1251
Residual factor for significantly intense reflections	0.1137
Weighted residual factors for significantly intense reflections	0.3452
Weighted residual factors for all reflections included in the refinement	0.3523
Goodness-of-fit parameter for all reflections included in the refinement	2.595
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298102 (current)	2025-03-04	cif/ Updating files of 1573214, 1573215 Original log message: Adding full bibliography for 1573214--1573215.cif.	1573214.cif
296017	2024-11-21	cif/ Adding structures of 1573214, 1573215 via cif-deposit CGI script.	1573214.cif