Crystallography Open Database

Information card for entry 4510219

Preview

Coordinates	4510219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H41 Br N6 O8 S
Calculated formula	C42 H41 Br N6 O8 S
Title of publication	One-Pot Synthesis of Coumarin-3-carboxamides Containing a Triazole Ring via an Isocyanide-Based Six-Component Reaction.
Authors of publication	Shaabani, Shabnam; Shaabani, Ahmad; Ng, Seik Weng
Journal of publication	ACS combinatorial science
Year of publication	2014
Journal volume	16
Journal issue	4
Pages of publication	176 - 183
a	14.2931 ± 0.0009 Å
b	21.7265 ± 0.0013 Å
c	14.7749 ± 0.0009 Å
α	90°
β	111.905 ± 0.001°
γ	90°
Cell volume	4256.9 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
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	0.0959
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1411
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179649 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/02.	4510219.cif
110446	2014-04-19	cif/ Updating files of 4510219 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-27874/cifs/4510219.cif.	4510219.cif
108419	2014-04-02	cif/ Adding structures of 4510219 via cif-deposit CGI script.	4510219.cif