Crystallography Open Database

Information card for entry 7159465

Preview

Coordinates	7159465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 Cl O
Calculated formula	C9 H7 Cl O
Title of publication	Synthesis of primary propargylic alcohols from terminal alkynes using rongalite as the C1 unit.
Authors of publication	Wang, Miao; Jiang, Shan; Lu, Xin-Xin; Zhang, Kun; Yuan, Zi-Yi; Xu, Rui-Li; Zhao, Bang-Tun; Wu, An-Xin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	29
Pages of publication	5949 - 5952
a	15.423 ± 0.003 Å
b	4.9337 ± 0.0009 Å
c	11.308 ± 0.002 Å
α	90°
β	110.313 ± 0.002°
γ	90°
Cell volume	806.9 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.0675
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1976
Weighted residual factors for all reflections included in the refinement	0.2021
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
285497 (current)	2023-08-05	cif/ Updating files of 7159465 Original log message: Adding full bibliography for 7159465.cif.	7159465.cif
285136	2023-07-11	cif/ Adding structures of 7159465 via cif-deposit CGI script.	7159465.cif