Crystallography Open Database

Information card for entry 4134304

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Structure parameters

Formula	C14 H14 N2 O4
Calculated formula	C14 H14 N2 O4
SMILES	O=C1N(C(=N/C1=C\c1ccc(O)cc1)C)CC(=O)OC
Title of publication	Confinement-Driven Photophysics in Cages, Covalent-Organic Frameworks, Metal-Organic Frameworks, and DNA.
Authors of publication	Dolgopolova, Ekaterina A.; Berseneva, Anna A.; Faillace, Martín S; Ejegbavwo, Otega A.; Leith, Gabrielle A.; Choi, Seok W.; Gregory, Haley N.; Rice, Allison M.; Smith, Mark D.; Chruszcz, Maksymilian; Garashchuk, Sophya; Mythreye, Karthikeyan; Shustova, Natalia B.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	12.9298 ± 0.0006 Å
b	4.9895 ± 0.0002 Å
c	20.3524 ± 0.001 Å
α	90°
β	93.496 ± 0.003°
γ	90°
Cell volume	1310.56 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0498
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134304.cif
248653	2020-03-04	cif/ Adding structures of 4134304 via cif-deposit CGI script.	4134304.cif