Crystallography Open Database

Information card for entry 8106415

Preview

Coordinates	8106415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 O5
Calculated formula	C22 H20 O5
SMILES	Oc1ccc(cc1)/C=C/C(=O)OCC(=C)[C@@H]1Oc2c(C1)cc(cc2)C(=O)C
Title of publication	Crystal structure of 11-(p-coumaroyloxy)-tremetone, C22H20O5
Authors of publication	Brito, Iván; Simirgiotis, Mario; Muñoz, Rubén; Benites, Julio; Pasten, Leyla; Bórquez, Jorge; Cárdenas, Alejandro
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	1
Pages of publication	13 - 14
a	6.2039 ± 0.0003 Å
b	13.1634 ± 0.0008 Å
c	22.8258 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1864.06 ± 0.17 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1063
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
280144 (current)	2023-01-06	cif/ Adding structures of 8106415 via cif-deposit CGI script.	8106415.cif