Crystallography Open Database

Information card for entry 1513103

Preview

Coordinates	1513103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 Cl N2 O5
Calculated formula	C17 H11 Cl N2 O5
SMILES	Clc1ccc([C@@H]2C(=Cc3c(C2)c(N(=O)=O)cc(N(=O)=O)c3)C=O)cc1
Title of publication	Formation of Dihydronaphthalenes via Organocatalytic Enatioselective Michael-Aldol Cascade Reactions with Arylalkanes.
Authors of publication	Li, Xiangmin; Wang, Sinan; Li, Tengfei; Li, Jian; Li, Hao; Wang, Wei
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	22
Pages of publication	5634 - 5637
a	12.08 ± 0.002 Å
b	9.919 ± 0.002 Å
c	13.7 ± 0.003 Å
α	90°
β	90.45 ± 0.03°
γ	90°
Cell volume	1641.5 ± 0.6 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	0.0419
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1513103.cif
91699	2013-12-13	cif/ Adding structures of 1513103 via cif-deposit CGI script.	1513103.cif