Crystallography Open Database

Information card for entry 7247931

Preview

Coordinates	7247931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 Cl O5
Calculated formula	C15 H21 Cl O5
SMILES	Cl[C@@]1([C@@H]2CC[C@@]3(O[C@H]4OC(=O)[C@@H]([C@@H]([C@]24OO3)CC1)C)C)C
Title of publication	Electrochemical chlorination of least hindered tertiary and benzylic C(sp3)–H bonds
Authors of publication	Zhao, Jianyou; Zhang, Jiatai; Fang, Pengkai; Wu, Jintao; Wang, Fan; Liu, Zhong-Quan
Journal of publication	Green Chemistry
Year of publication	2024
Journal volume	26
Journal issue	1
Pages of publication	507 - 512
a	6.343 Å
b	9.959 Å
c	23.828 Å
α	90°
β	90°
γ	90°
Cell volume	1505.21 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289566 (current)	2024-02-04	cif/ Updating files of 7247931 Original log message: Adding full bibliography for 7247931.cif.	7247931.cif
288587	2024-01-01	cif/ Adding structures of 7247931 via cif-deposit CGI script.	7247931.cif