Crystallography Open Database

Information card for entry 4111043

Preview

Coordinates	4111043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17.5 Br2 Cl N4 O1.25
Calculated formula	C21 H17.5 Br2 Cl N4 O1.25
Title of publication	Total Synthesis of (\±)-Chartelline C
Authors of publication	Phil S. Baran; Ryan A. Shenvi
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	14028 - 14029
a	23.62 ± 0.005 Å
b	21.153 ± 0.004 Å
c	10.113 ± 0.002 Å
α	90°
β	97.54 ± 0.03°
γ	90°
Cell volume	5009.1 ± 1.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1817
Weighted residual factors for all reflections included in the refinement	0.1974
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111043.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111043.cif
60567	2012-06-15	cif/ Adding structures of 4111043 via cif-deposit CGI script.	4111043.cif