Crystallography Open Database

Information card for entry 7112231

Preview

Coordinates	7112231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H25 N O
Calculated formula	C33 H25 N O
SMILES	n1c(C2(CC2)C2OC(=C\c3ccccc3)/c3c2cccc3)c2ccccc2cc1c1ccccc1
Title of publication	A silver(I) triflate-catalyzed reaction of 1-((cyclopropylidenemethyl)-2-alkynyl)arene with 2-alkynylbenzaldoxime
Authors of publication	Jie Sheng; Congbin Fan; Yechun Ding; Xiaona Fan; Jie Wu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4188
a	9.595 ± 0.004 Å
b	11.379 ± 0.005 Å
c	12.774 ± 0.006 Å
α	81.149 ± 0.007°
β	72.684 ± 0.007°
γ	67.299 ± 0.007°
Cell volume	1227.1 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1544
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	0.75
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
206489 (current)	2018-02-18	cif/7 Fixing some Z values and formulae	7112231.cif
180236	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22.	7112231.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112231.cif
108411	2014-04-01	cif/ Adding structures of 7112231 via cif-deposit CGI script.	7112231.cif