Crystallography Open Database

Information card for entry 4510218

Preview

Coordinates	4510218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H35 Br N6 O7
Calculated formula	C40 H35 Br N6 O7
SMILES	Brc1ccc2OC(=O)C(=Cc2c1)C(=O)N(c1ccc(cc1)C)C(C(=O)NC1CCCCC1)c1ccccc1OCc1nnn(c1)c1cccc(N(=O)=O)c1
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	12.4676 ± 0.0015 Å
b	13.1793 ± 0.0016 Å
c	13.4844 ± 0.0016 Å
α	63.668 ± 0.002°
β	76.613 ± 0.002°
γ	78.042 ± 0.002°
Cell volume	1917.9 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1532
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1635
Weighted residual factors for all reflections included in the refinement	0.2038
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
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.	4510218.cif
110445	2014-04-19	cif/ Updating files of 4510218 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-27874/cifs/4510218.cif.	4510218.cif
108418	2014-04-02	cif/ Adding structures of 4510218 via cif-deposit CGI script.	4510218.cif