Crystallography Open Database

Information card for entry 4034731

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Structure parameters

Formula	C32 H30 O4
Calculated formula	C32 H30 O4
SMILES	c1(ccc(OC)cc1)[C@H]1[C@H]([C@H]2[C@H](c3ccc(cc3)OC)OCc3c2cccc3)c2c(cccc2)CO1.c1(ccc(OC)cc1)[C@@H]1[C@@H]([C@@H]2[C@@H](c3ccc(cc3)OC)OCc3c2cccc3)c2c(cccc2)CO1
Title of publication	Reactivity of Anodically Generated 4-Methoxystilbene Cation Radicals: The Influence of Ortho-Substituted Hydroxymethyl, Aminomethyl, and Carboxylic Acid Groups.
Authors of publication	Chong, Kam-Weng; Thomas, Noel F.; Low, Yun-Yee; Kam, Toh-Seok
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	24
Pages of publication	15087 - 15100
a	22.2566 ± 0.0014 Å
b	5.727 ± 0.0003 Å
c	19.7415 ± 0.0014 Å
α	90°
β	107.042 ± 0.007°
γ	90°
Cell volume	2405.8 ± 0.3 Å³
Cell temperature	145 ± 2 K
Ambient diffraction temperature	145 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034731.cif
226254	2019-11-11	cif/ Adding structures of 4034731 via cif-deposit CGI script.	4034731.cif