Crystallography Open Database

Information card for entry 8104602

Preview

Coordinates	8104602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 O8.5
Calculated formula	C19 H21 O8.5
SMILES	COc1ccc(c(c1)OC(=O)Oc1cc(ccc1C(=O)C)OC)C(=O)C.O.O
Title of publication	The crystal structure of bis(2-acetyl-5-methoxyphenyl)carbonate 1.5 hydrate, C19H18O7
Authors of publication	Liu, Juan; Chen, Sai; Li, Honglei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	6
Pages of publication	1341 - 1343
a	12.467 ± 0.003 Å
b	39.168 ± 0.008 Å
c	7.6005 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3711.4 ± 1.4 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8104602.cif
273106	2022-02-22	cif/ Adding structures of 8104602 via cif-deposit CGI script.	8104602.cif