Crystallography Open Database

Information card for entry 1508786

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Structure parameters

Formula	C19 H15 N O4
Calculated formula	C19 H15 N O4
SMILES	c1ccc2c(c1)cc(c(c2)C(=O)OCC)c1ccc(cc1)N(=O)=O
Title of publication	Direct Synthesis of Substituted Naphthalenes from 1,3-Dicarbonyl Compounds and 1,2-Bis(halomethyl)benzenes Including a Novel Rearrangement Aromatization of Benzo[c]oxepine.
Authors of publication	Wang, Jun-Gang; Wang, Meng; Xiang, Jia-Chen; Zhu, Yan-Ping; Xue, Wei-Jian; Wu, An-Xin
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	23
Pages of publication	6060 - 6063
a	7.6981 ± 0.001 Å
b	10.9144 ± 0.0014 Å
c	19.206 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1613.7 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508786.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508786.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508786.cif
72255	2013-01-21	cif/ Adding structures of 1508786 via cif-deposit CGI script.	1508786.cif