Crystallography Open Database

Information card for entry 1504692

Preview

Coordinates	1504692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N O2
Calculated formula	C18 H17 N O2
SMILES	O=C1N(C=C([C@H]([C@@H]1O)c1ccccc1)c1ccccc1)C.O=C1N(C=C([C@@H]([C@H]1O)c1ccccc1)c1ccccc1)C
Title of publication	Reversal of nucleophilicity of enamides in water: control of cyclization pathways by reaction media for the orthogonal synthesis of dihydropyridinone and pyrrolidinone Clausena alkaloids.
Authors of publication	Yang, Luo; Zheng, Qi-Yu; Wang, De-Xian; Huang, Zhi-Tang; Wang, Mei-Xiang
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	12
Pages of publication	2461 - 2464
a	13.032 ± 0.003 Å
b	12.82 ± 0.003 Å
c	8.8913 ± 0.0018 Å
α	90°
β	95.3 ± 0.03°
γ	90°
Cell volume	1479.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1156
Residual factor for significantly intense reflections	0.0896
Weighted residual factors for significantly intense reflections	0.1842
Weighted residual factors for all reflections included in the refinement	0.1967
Goodness-of-fit parameter for all reflections included in the refinement	1.196
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.	1504692.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504692.cif
42293	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504692 via cif-deposit CGI script.	1504692.cif