Crystallography Open Database

Information card for entry 1515171

Preview

Coordinates	1515171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 N4 O2 S2
Calculated formula	C24 H24 N4 O2 S2
SMILES	S([C@@]12N([C@H]3Nc4c([C@]3(C1)c1c[nH]c3c1cccc3)cccc4)C(=O)[C@H](SC)N(C2=O)C)C
Title of publication	Concise Total Synthesis of (+)-Gliocladins B and C.
Authors of publication	Boyer, Nicolas; Movassaghi, Mohammad
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2012
Journal volume	3
Journal issue	6
Pages of publication	1798 - 1803
a	8.5206 ± 0.0013 Å
b	13.968 ± 0.002 Å
c	18.439 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2194.5 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0356
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515171.cif
110888	2014-04-20	cif/ Adding structures of 1515171 via cif-deposit CGI script.	1515171.cif