Crystallography Open Database

Information card for entry 4121455

Preview

Coordinates	4121455.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N O3
Calculated formula	C22 H23 N O3
SMILES	O1c2ccccc2[C@H](C1)C[C@@H](C)CCCN1C(=O)c2ccccc2C1=O
Title of publication	Catalytic enantioselective cyclization/cross-coupling with alkyl electrophiles.
Authors of publication	Cong, Huan; Fu, Gregory C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	10
Pages of publication	3788 - 3791
a	4.9531 ± 0.0001 Å
b	12.3326 ± 0.0003 Å
c	29.4659 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1799.91 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0249
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0617
Weighted residual factors for all reflections included in the refinement	0.0627
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179016 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/14.	4121455.cif
107788	2014-03-22	cif/ Adding structures of 4121455 via cif-deposit CGI script.	4121455.cif