Crystallography Open Database

Information card for entry 4036496

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Coordinates	4036496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 N O3
Calculated formula	C20 H15 N O3
SMILES	N(c1c(c2c(c3C(=O)OCc13)cccc2)C)C(=O)c1ccccc1
Title of publication	General Photoinduced Sequential Electrocyclization/[1,9]-Sigmatropic Rearrangement/Ring-Opening Reaction of Diarylethenes.
Authors of publication	Lvov, Andrey G.; Shirinian, Valerii Z.; Zakharov, Alexey V.; Krayushkin, Mikhail M.; Kachala, Vadim V.; Zavarzin, Igor V.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	22
Pages of publication	11491 - 11500
a	18.1196 ± 0.001 Å
b	10.6097 ± 0.0006 Å
c	16.4832 ± 0.0009 Å
α	90°
β	109.519 ± 0.001°
γ	90°
Cell volume	2986.7 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0515
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
234773 (current)	2019-11-23	cif/ Adding structures of 4036496 via cif-deposit CGI script.	4036496.cif