Crystallography Open Database

Information card for entry 7226263

Preview

Structure parameters

Chemical name	2-(((propan-2-ylideneamino)oxy)methyl)phenyl benzoate
Formula	C17 H17 N O3
Calculated formula	C17 H17 N O3
SMILES	N(=C(C)C)OCc1ccccc1OC(=O)c1ccccc1
Title of publication	Pd-Catalyzed Direct Oxidative mono-Aroyloxylation of O-Aralkyl Substituted Acetoxime Ethers
Authors of publication	Ji, Yafei; Shao, Ling-Yan; Li, Chao; Guo, Ying; Yu, Kun-Kun; Zhao, Fei-Yi; Qiao, Wen-Li; Liu, Hong-Wei; Liao, Dao-Hua
Journal of publication	RSC Adv.
Year of publication	2016
a	12.049 ± 0.003 Å
b	7.1678 ± 0.0019 Å
c	35.147 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	3035.5 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0913
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1462
Weighted residual factors for all reflections included in the refinement	0.1661
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226263.cif
185826	2016-08-16	cif/ Adding structures of 7226263 via cif-deposit CGI script.	7226263.cif