Crystallography Open Database

Information card for entry 4034578

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Structure parameters

Formula	C17 H18 O4
Calculated formula	C17 H18 O4
SMILES	O[C@@H]([C@@H](O)C(=O)c1ccccc1)Cc1ccc(OC)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	5.6203 ± 0.0003 Å
b	8.9365 ± 0.0005 Å
c	14.7908 ± 0.001 Å
α	90°
β	92.213 ± 0.003°
γ	90°
Cell volume	742.33 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	0.933
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.	4034578.cif
223066	2019-11-04	cif/ Adding structures of 4034578 via cif-deposit CGI script.	4034578.cif