Crystallography Open Database

Information card for entry 1508789

Preview

Coordinates	1508789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N O5
Calculated formula	C19 H17 N O5
SMILES	c1cccc2c1CC(C2)(C(=O)c1ccc(cc1)N(=O)=O)C(=O)OCC
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	8.0757 ± 0.0012 Å
b	6.151 ± 0.0009 Å
c	33.116 ± 0.005 Å
α	90°
β	92.33 ± 0.003°
γ	90°
Cell volume	1643.6 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0842
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1545
Weighted residual factors for all reflections included in the refinement	0.1745
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
176729 (current)	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.	1508789.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508789.cif
72258	2013-01-21	cif/ Adding structures of 1508789 via cif-deposit CGI script.	1508789.cif