Crystallography Open Database

Information card for entry 1515618

Preview

Coordinates	1515618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 I N O3
Calculated formula	C19 H16 I N O3
SMILES	IC1=C([C@]23N(C1=O)CC[C@@H]([C@H]2CC(=O)C=C3)C=O)c1ccccc1
Title of publication	Catalytic enantioselective assembly of complex molecules containing embedded quaternary stereogenic centres from simple anisidine derivatives
Authors of publication	Leon, Rafael; Jawalekar, Anup; Redert, Thomas; Gaunt, Matthew J.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	8
Pages of publication	1487
a	7.0652 ± 0.0001 Å
b	11.0639 ± 0.0002 Å
c	22.775 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1780.29 ± 0.06 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
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	0.0225
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0539
Weighted residual factors for all reflections included in the refinement	0.0548
Goodness-of-fit parameter for all reflections included in the refinement	1.179
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.	1515618.cif
111884	2014-04-28	cif/ Adding structures of 1515618 via cif-deposit CGI script.	1515618.cif