Crystallography Open Database

Information card for entry 1558965

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Structure parameters

Formula	C16 H18 O4
Calculated formula	C16 H18 O4
SMILES	O(C)C(=O)C1=C(CCCC1)C(=O)c1ccc(OC)cc1
Title of publication	Comparison of the Photochemistry of Acyclic and Cyclic 4-(4-Methoxy-Phenyl)-4-Oxo-but-2-Enoate Ester Derivatives.
Authors of publication	Sarkar, Sujan K.; Ranaweera, R. A. A. Upul; Merugu, Rajkumar; Abdelaziz, Nayera M.; Robinson, Jendai E.; Day, Heidi A.; Krause, Jeanette A.; Gudmundsdottir, Anna D.
Journal of publication	The journal of physical chemistry. A
Year of publication	2020
a	11.484 ± 0.003 Å
b	9.814 ± 0.003 Å
c	12.602 ± 0.003 Å
α	90°
β	96.815 ± 0.004°
γ	90°
Cell volume	1410.3 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.0513
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558965.cif
255855	2020-09-04	cif/ Adding structures of 1558965 via cif-deposit CGI script.	1558965.cif