Crystallography Open Database

Information card for entry 1501956

1501955 << 1501956 >> 1501957

Preview

Coordinates	1501956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 Br Cl2 N2 O3
Calculated formula	C25 H23 Br Cl2 N2 O3
SMILES	Brc1ccccc1[C@H]1[C@H]([C@@H](c2c(cccc2)N1)CC(=O)c1ccc(cc1)C)N(=O)=O.C(Cl)Cl
Title of publication	Highly enantioselective synthesis of polysubstituted tetrahydroquinolines via organocatalytic Michael/Aza-Henry tandem reactions.
Authors of publication	Jia, Zhen-Xin; Luo, Yong-Chun; Xu, Peng-Fei
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	5
Pages of publication	832 - 835
a	7.74 ± 0.006 Å
b	13.342 ± 0.01 Å
c	24.64 ± 0.018 Å
α	90°
β	90°
γ	90°
Cell volume	2545 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.1635
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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.	1501956.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501956.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501956.cif
35294	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501956 via cif-deposit CGI script.	1501956.cif