Crystallography Open Database

Information card for entry 4122906

Preview

Coordinates	4122906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N O3
Calculated formula	C18 H17 N O3
SMILES	c1cc(=O)c(c(C[C@]23c4ccccc4N=C2CCCC3)o1)O
Title of publication	Thiourea-catalyzed enantioselective addition of indoles to pyrones: alkaloid cores with quaternary carbons.
Authors of publication	Yeung, Charles S.; Ziegler, Robert E.; Porco, Jr, John A; Jacobsen, Eric N.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	39
Pages of publication	13614 - 13617
a	7.2422 ± 0.0001 Å
b	9.7575 ± 0.0001 Å
c	20.2541 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1431.27 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0233
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.0543
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4122906.cif
126728	2014-11-10	cif/ Adding structures of 4122906 via cif-deposit CGI script.	4122906.cif