Crystallography Open Database

Information card for entry 1508788

Preview

Coordinates	1508788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Br2 Cl3 N O5
Calculated formula	C20 H16 Br2 Cl3 N O5
SMILES	Brc1ccc(Br)c2c1CC(=C(c1ccc(cc1)N(=O)=O)OC2)C(=O)OCC.C(Cl)(Cl)Cl
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	25.297 ± 0.003 Å
b	11.5939 ± 0.0014 Å
c	16.0976 ± 0.0016 Å
α	90°
β	93.893 ± 0.002°
γ	90°
Cell volume	4710.4 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1255
Residual factor for significantly intense reflections	0.0861
Weighted residual factors for significantly intense reflections	0.1941
Weighted residual factors for all reflections included in the refinement	0.2166
Goodness-of-fit parameter for all reflections included in the refinement	1.121
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1508788.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508788.cif
72257	2013-01-21	cif/ Adding structures of 1508788 via cif-deposit CGI script.	1508788.cif