Crystallography Open Database

Information card for entry 1517419

Preview

Coordinates	1517419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Cl N O4
Calculated formula	C16 H16 Cl N O4
SMILES	Clc1ccc(cc1)[C@@H]1CC=C(C=C(N1)C(=O)OC)C(=O)OC
Title of publication	Et3N-Catalyzed Tandem Formal [4 + 3] Annulation/Decarboxylation/Isomerization of Methyl Coumalate with Imine Esters: Access to Functionalized Azepine Derivatives.
Authors of publication	Liu, Kang; Teng, Huai-Long; Wang, Chun-Jiang
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4508
a	6.0935 ± 0.0012 Å
b	8.9206 ± 0.0017 Å
c	14.327 ± 0.003 Å
α	90°
β	100.014 ± 0.002°
γ	90°
Cell volume	766.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1517419.cif
123144	2014-09-06	cif/ Updating files of 1517419 Original log message: Adding full bibliography for 1517419.cif.	1517419.cif
122420	2014-08-22	cif/ Adding structures of 1517419 via cif-deposit CGI script.	1517419.cif