Crystallography Open Database

Information card for entry 7112738

Preview

Coordinates	7112738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H24 N2 O5
Calculated formula	C29 H24 N2 O5
SMILES	c1(ccc(cc1)/C(=C\1C(=O)N(c2ccccc12)C(=O)c1ccccc1)C(=O)C1CCCCC1)N(=O)=O
Title of publication	Direct beta-acylation of 2-arylidene-1,3-indandiones with acyl chlorides catalyzed by organophosphanes
Authors of publication	Chia-Jui Lee; Chia-Ning Sheu; Cheng-Che Tsai; Zong-Ze Wu; Wenwei Lin
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5304
a	12.4059 ± 0.0011 Å
b	19.6766 ± 0.0016 Å
c	10.5992 ± 0.0009 Å
α	90°
β	109.927 ± 0.003°
γ	90°
Cell volume	2432.4 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.1083
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1317
Weighted residual factors for all reflections included in the refinement	0.1712
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
180241 (current)	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 7/11/27.	7112738.cif
112057	2014-04-29	cif/ Adding structures of 7112737, 7112738, 7112739, 7112740, 7112741, 7112742, 7112743 via cif-deposit CGI script.	7112738.cif