Crystallography Open Database

Information card for entry 1520156

1520155 << 1520156 >> 1520157

Preview

Coordinates	1520156.cif

Structure parameters

Formula	C27 H28 N4 O3 S
Calculated formula	C27 H28 N4 O3 S
SMILES	C1([C@@]2([C@@H](C(c3ccccc3)=NN2c2ccccc2)S(=O)(=O)N=1)c1ccc(cc1)OC)N(CC)CC.C1([C@]2([C@H](C(c3ccccc3)=NN2c2ccccc2)S(=O)(=O)N=1)c1ccc(cc1)OC)N(CC)CC
Title of publication	C27H28N4O3S
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Hemming, Karl
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	535
a	8.926 ± 0.0008 Å
b	15.4665 ± 0.0007 Å
c	17.789 ± 0.0015 Å
α	90°
β	99.9 ± 0.003°
γ	90°
Cell volume	2419.3 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1647
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1418
Weighted residual factors for all reflections included in the refinement	0.1743
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520156.cif
137597	2015-06-01	cif/ Adding structures of 1520156 via cif-deposit CGI script.	1520156.cif