Crystallography Open Database

Information card for entry 4034576

Preview

Coordinates	4034576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Cl O3
Calculated formula	C16 H15 Cl O3
SMILES	Clc1ccc(C[C@@H](O)[C@@H](O)C(=O)c2ccccc2)cc1.Clc1ccc(C[C@H](O)[C@H](O)C(=O)c2ccccc2)cc1
Title of publication	Chemical and Biochemical Approaches for the Synthesis of Substituted Dihydroxybutanones and Di- and Tri-Hydroxypentanones.
Authors of publication	Al-Smadi, Derar; Enugala, Thilak Reddy; Kessler, Vadim; Mhashal, Anil Ranu; Lynn Kamerlin, Shina Caroline; Kihlberg, Jan; Norberg, Thomas; Widersten, Mikael
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	6982 - 6991
a	8.345 ± 0.003 Å
b	11.25 ± 0.003 Å
c	30.833 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	2894.6 ± 1.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	0.901
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
223064 (current)	2019-11-04	cif/ Adding structures of 4034576 via cif-deposit CGI script.	4034576.cif