Crystallography Open Database

Information card for entry 1546522

Preview

Coordinates	1546522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 Br2 N2 O2
Calculated formula	C31 H26 Br2 N2 O2
SMILES	Brc1cccc2N([C@H]3N(c4ccc(Br)cc4)[C@](c4ccccc4)(C(=O)OC)[C@@H](c12)C3)Cc1ccccc1.Brc1cccc2N([C@@H]3N(c4ccc(Br)cc4)[C@@](c4ccccc4)(C(=O)OC)[C@H](c12)C3)Cc1ccccc1
Title of publication	Regio- and Diastereoselective Three-Component Reactions via Trapping of Ammonium Ylides with N-Alkylquinolinium Salts: Synthesis of Multisubstituted Tetra- and Dihydroquinoline Derivatives.
Authors of publication	Kang, Zhenghui; Zhang, Dan; Hu, Wenhao
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	14
Pages of publication	3783 - 3786
a	9.7785 ± 0.0007 Å
b	24.6674 ± 0.0017 Å
c	11.7616 ± 0.0008 Å
α	90°
β	112.19 ± 0.002°
γ	90°
Cell volume	2626.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
200758 (current)	2017-09-12	cif/ Updating files of 1546522 Original log message: Adding full bibliography for 1546522.cif.	1546522.cif
198652	2017-07-12	cif/ Adding structures of 1546522 via cif-deposit CGI script.	1546522.cif