Crystallography Open Database

Information card for entry 1517254

Preview

Coordinates	1517254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 N3 O2
Calculated formula	C22 H25 N3 O2
SMILES	c1c2CC(CC(=O)Oc2c2c(C(C)(C)C)nn(c2n1)c1ccccc1)(C)C
Title of publication	Divergent Chemo-, Regio-, and Diastereoselective Normal Electron-Demand Povarov-Type Reactions with α-Oxo-ketene Dienophiles.
Authors of publication	Galvez, Jaime; Castillo, Juan-Carlos; Quiroga, Jairo; Rajzmann, Michel; Rodriguez, Jean; Coquerel, Yoann
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	16
Pages of publication	4126 - 4129
a	11.1623 ± 0.0003 Å
b	13.076 ± 0.0004 Å
c	27.158 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3963.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1473
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1609
Weighted residual factors for all reflections included in the refinement	0.2214
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517254.cif
123124	2014-09-06	cif/ Updating files of 1517253, 1517254 Original log message: Adding full bibliography for 1517253--1517254.cif.	1517254.cif
120966	2014-07-31	cif/ Adding structures of 1517254 via cif-deposit CGI script.	1517254.cif