Crystallography Open Database

Information card for entry 4107210

Preview

Coordinates	4107210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H35 Br N4 O5 S
Calculated formula	C35 H35 Br N4 O5 S
SMILES	[nH]1c(=O)c(ncc1c1cn(c2ccccc12)S(=O)(=O)c1ccc(cc1)C)c1c[nH]c2cc(ccc12)Br.O1CCCC1.O1CCCC1
Title of publication	Synthesis of Dragmacidin D via Direct C-H Couplings
Authors of publication	Debashis Mandal; Atsushi D. Yamaguchi; Junichiro Yamaguchi; Kenichiro Itami
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	19660 - 19663
a	9.588 ± 0.004 Å
b	10.753 ± 0.004 Å
c	15.679 ± 0.006 Å
α	94.815 ± 0.008°
β	95.074 ± 0.004°
γ	101.252 ± 0.007°
Cell volume	1570.7 ± 1.1 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0855
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178818 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/72.	4107210.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107210.cif
54862	2012-04-30	cif/ Adding structures of 4107210 via cif-deposit CGI script.	4107210.cif