Crystallography Open Database

Information card for entry 1502208

Preview

Coordinates	1502208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N O3 S
Calculated formula	C16 H15 N O3 S
SMILES	s1c([C@@H](Nc2c(O)cccc2)[C@@]2(OC(=O)C=C2)C)ccc1
Title of publication	Catalytic asymmetric vinylogous Mannich-type (AVM) reaction of nonactivated α-angelica lactone.
Authors of publication	Zhou, Lin; Lin, Lili; Ji, Jie; Xie, Mingsheng; Liu, Xiaohua; Feng, Xiaoming
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	12
Pages of publication	3056 - 3059
a	10.487 ± 0.0008 Å
b	11.7829 ± 0.0008 Å
c	12.0638 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1490.69 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	292.85 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	0.065
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.7107 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.	1502208.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502208.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502208.cif
35517	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502208 via cif-deposit CGI script.	1502208.cif