Crystallography Open Database

Information card for entry 1502089

1502088 << 1502089 >> 1502090

Preview

Coordinates	1502089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Br N O4 S
Calculated formula	C16 H18 Br N O4 S
SMILES	Brc1ccc(cc1)[C@H](CN(=O)=O)[C@H]1C=C(C(=O)O1)SC(C)(C)C
Title of publication	Enantioselective direct vinylogous Michael addition of functionalized furanones to nitroalkenes catalyzed by an axially chiral guanidine base.
Authors of publication	Terada, Masahiro; Ando, Kenichi
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	8
Pages of publication	2026 - 2029
a	6.224 ± 0.003 Å
b	17.136 ± 0.007 Å
c	49.434 ± 0.019 Å
α	90°
β	90°
γ	90°
Cell volume	5272 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0861
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.1491
Weighted residual factors for all reflections included in the refinement	0.1569
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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.	1502089.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502089.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502089.cif
35415	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502089 via cif-deposit CGI script.	1502089.cif