Crystallography Open Database

Information card for entry 4028792

Preview

Structure parameters

Formula	C26 H22 N2 O4
Calculated formula	C26 H22 N2 O4
SMILES	O1c2ccccc2C(=O)[C@@]1(O)[C@H]1c2cc(OC)ccc2n2nc3ccccc3c2C1(C)C.O1c2ccccc2C(=O)[C@]1(O)[C@@H]1c2cc(OC)ccc2n2nc3ccccc3c2C1(C)C
Title of publication	Photochromism of o-Nitrophenyl-Substituted Oxazabicycles
Authors of publication	Wen-Chung Lin; Ding-Yah Yang
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	11798 - 11806
a	12.1763 ± 0.0004 Å
b	12.2873 ± 0.0005 Å
c	14.78 ± 0.0005 Å
α	90°
β	97.307 ± 0.003°
γ	90°
Cell volume	2193.33 ± 0.14 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation probe	x-ray
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028792.cif
178466	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87.	4028792.cif
95579	2014-01-28	cif/ Adding structures of 4028792 via cif-deposit CGI script.	4028792.cif