Crystallography Open Database

Information card for entry 7220777

7220776 << 7220777 >> 7220778

Preview

Coordinates	7220777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N O
Calculated formula	C21 H19 N O
SMILES	c1(ccccc1C#CC1(C(=O)N(c2ccccc12)C)CC=C)C
Title of publication	Assembly of 3-allyl-3-ethynyl-oxindole motifs via palladium(II)-catalyzed quaternary allylation of 3-ethynyl-3-OBoc-oxindoles
Authors of publication	Nandarapu, Kumarswamyreddy; Muthuraj, Prakash; Samydurai, Jayakumar; Venkitasamy, KESAVAN
Journal of publication	RSC Adv.
Year of publication	2015
a	7.7818 ± 0.0009 Å
b	8.198 ± 0.001 Å
c	14.5361 ± 0.0018 Å
α	104.484 ± 0.006°
β	91.999 ± 0.006°
γ	111.108 ± 0.005°
Cell volume	829.56 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1017
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1794
Weighted residual factors for all reflections included in the refinement	0.2017
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220777.cif
139253	2015-06-16	cif/ Adding structures of 7220777, 7220778, 7220779 via cif-deposit CGI script.	7220777.cif