Crystallography Open Database

Information card for entry 4107209

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Structure parameters

Formula	C20 H17 N3 O3 S
Calculated formula	C20 H17 N3 O3 S
SMILES	n1(cc(c2ccccc12)c1c(=O)n(ccn1)C)S(=O)(=O)c1ccc(cc1)C
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	14.239 ± 0.003 Å
b	8.1646 ± 0.0017 Å
c	15.033 ± 0.003 Å
α	90°
β	92.854 ± 0.003°
γ	90°
Cell volume	1745.5 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0514
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4107209.cif
178818	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.	4107209.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107209.cif
54861	2012-04-30	cif/ Adding structures of 4107209 via cif-deposit CGI script.	4107209.cif