Crystallography Open Database

Information card for entry 1502846

Preview

Coordinates	1502846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 N O4
Calculated formula	C21 H15 N O4
SMILES	O1C(=O)C([C@H]1c1ccc(N(=O)=O)cc1)(c1ccccc1)c1ccccc1
Title of publication	Phosphine-catalyzed asymmetric synthesis of beta-lactones from arylketoketenes and aromatic aldehydes.
Authors of publication	Mondal, Mukulesh; Ibrahim, Ahmad A.; Wheeler, Kraig A.; Kerrigan, Nessan J.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	8
Pages of publication	1664 - 1667
a	9.5125 ± 0.0001 Å
b	10.8526 ± 0.0001 Å
c	16.4229 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1695.42 ± 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	0.0274
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0687
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
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.	1502846.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502846.cif
36805	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502846 via cif-deposit CGI script.	1502846.cif