Crystallography Open Database

Information card for entry 4028788

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Structure parameters

Formula	C27 H22 N2 O6
Calculated formula	C27 H22 N2 O6
SMILES	o1c2ccccc2c2O[C@@]3(Nc4c([C@H](c2c1=O)C3(C)C)cc(OC)cc4)c1ccccc1N(=O)=O.o1c2ccccc2c2O[C@]3(Nc4c([C@@H](c2c1=O)C3(C)C)cc(OC)cc4)c1ccccc1N(=O)=O
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	10.1296 ± 0.0007 Å
b	18.4212 ± 0.0014 Å
c	11.9851 ± 0.0009 Å
α	90°
β	91.991 ± 0.001°
γ	90°
Cell volume	2235.1 ± 0.3 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 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	0.0494
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4028788.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.	4028788.cif
95572	2014-01-28	cif/ Adding structures of 4028788 via cif-deposit CGI script.	4028788.cif