Crystallography Open Database

Information card for entry 1502599

Preview

Coordinates	1502599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N3 O5
Calculated formula	C21 H23 N3 O5
Title of publication	Diastereoselective synthesis of 1,3,5-trisubstituted 4-nitropyrrolidin-2-ones via a nitro-Mannich/lactamization cascade.
Authors of publication	Pelletier, Sophie M.-C.; Ray, Peter C.; Dixon, Darren J.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	24
Pages of publication	6406 - 6409
a	9.1434 ± 0.0015 Å
b	13.852 ± 0.002 Å
c	16.964 ± 0.003 Å
α	94.441 ± 0.009°
β	102.125 ± 0.008°
γ	105.899 ± 0.008°
Cell volume	1999.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	1502599.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502599.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502599.cif
35885	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502598, 1502599, 1502600 via cif-deposit CGI script.	1502599.cif