Crystallography Open Database

Information card for entry 4034577

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Structure parameters

Formula	C11 H13 Cl O3
Calculated formula	C11 H13 Cl O3
SMILES	Clc1ccc(C[C@@H](O)[C@H](O)C(=O)C)cc1.Clc1ccc(C[C@H](O)[C@@H](O)C(=O)C)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	14.851 ± 0.015 Å
b	4.703 ± 0.005 Å
c	16.195 ± 0.016 Å
α	90°
β	107.694 ± 0.012°
γ	90°
Cell volume	1077.6 ± 1.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0705
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1322
Goodness-of-fit parameter for all reflections included in the refinement	1.178
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034577.cif
223065	2019-11-04	cif/ Adding structures of 4034577 via cif-deposit CGI script.	4034577.cif