Crystallography Open Database

Information card for entry 1543118

Preview

Coordinates	1543118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 Br2 Cl3 N2 O3
Calculated formula	C16 H19 Br2 Cl3 N2 O3
SMILES	Brc1c([C@H]2[C@@H](N(C(=O)[C@]32NCCC3)C)O)cc(OC)c(Br)c1.C(Cl)(Cl)Cl
Title of publication	Practical Asymmetric Synthesis of Amathaspiramides B, D, and F.
Authors of publication	Cai, Sen-Lin; Song, Ran; Dong, Han-Qing; Lin, Guo-Qiang; Sun, Xing-Wen
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	9
Pages of publication	1996 - 1999
a	8.689 ± 0.003 Å
b	13.353 ± 0.004 Å
c	18.075 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2097.1 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0853
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0425
Weighted residual factors for all reflections included in the refinement	0.0465
Goodness-of-fit parameter for all reflections included in the refinement	0.634
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
187985 (current)	2016-11-06	cif/ Updating files of 1543116, 1543117, 1543118 Original log message: Adding full bibliography for 1543116--1543118.cif.	1543118.cif
182127	2016-04-15	cif/ Adding structures of 1543118 via cif-deposit CGI script.	1543118.cif