Crystallography Open Database

Information card for entry 1534108

Preview

Coordinates	1534108.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	141208b
Formula	C24 H21 N O4 S
Calculated formula	C24 H21 N O4 S
SMILES	S(=O)(=O)(N(c1oc2c(c(=O)c1C)cccc2)Cc1ccccc1)c1ccc(cc1)C
Title of publication	Synthesis of 3-Substituted 2-Aminochromones via Sn(IV)-Promoted Annulation of Ynamides with 2-Methoxyaroyl Chlorides.
Authors of publication	Liu, Hongxu; Yang, Yanyan; Wang, Shen; Wu, Jie; Wang, Xiao-Na; Chang, Junbiao
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	18
Pages of publication	4472 - 4475
a	8.2556 ± 0.0017 Å
b	14.406 ± 0.003 Å
c	17.938 ± 0.004 Å
α	90°
β	93.63 ± 0.03°
γ	90°
Cell volume	2129.1 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1084
Residual factor for significantly intense reflections	0.0941
Weighted residual factors for significantly intense reflections	0.2494
Weighted residual factors for all reflections included in the refinement	0.2603
Goodness-of-fit parameter for all reflections included in the refinement	1.5
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.	1534108.cif
160460	2015-10-06	cif/ Adding structures of 1534108 via cif-deposit CGI script.	1534108.cif