Crystallography Open Database

Information card for entry 1504338

Preview

Coordinates	1504338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 F N3 O2 S
Calculated formula	C21 H26 F N3 O2 S
SMILES	C(#N)c1ccccc1NC(c1ccc(cc1)F)C(=O)NC(C)(C)C.CS(C)=O
Title of publication	Novel Isocyanide-Based Three-Component One-Pot Synthesis of Cyanophenylamino-acetamide Derivatives
Authors of publication	Shaabani, Ahmad; Maleki, Ali; Mofakham, Hamid; Khavasi, Hamid Reza
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2008
Journal volume	10
Journal issue	6
Pages of publication	883
a	8.6512 ± 0.0008 Å
b	15.214 ± 0.0019 Å
c	17.0046 ± 0.0016 Å
α	90°
β	95.071 ± 0.008°
γ	90°
Cell volume	2229.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1169
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.1896
Weighted residual factors for all reflections included in the refinement	0.198
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504338.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504338.cif
41300	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504338 via cif-deposit CGI script.	1504338.cif