Crystallography Open Database

Information card for entry 7155977

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Structure parameters

Formula	C14 H16 O4
Calculated formula	C14 H16 O4
SMILES	Oc1c2c(cc(OC)c1OC)c(OC)cc(c2)C
Title of publication	Efficient Cross-Coupling of Aryl/Alkenyl Triflates with Acyclic Secondary Alkylboronic Acids
Authors of publication	Si, Tengda; Li, Bowen; Xiong, Wenrui; Xu, Bin; Tang, Wenjun
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2017
a	13.9254 ± 0.0013 Å
b	17.3264 ± 0.0016 Å
c	11.0023 ± 0.001 Å
α	90°
β	100.865 ± 0.002°
γ	90°
Cell volume	2607 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0728
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155977.cif
203144	2017-11-14	cif/ Adding structures of 7155977 via cif-deposit CGI script.	7155977.cif