Crystallography Open Database

Information card for entry 1503967

Preview

Coordinates	1503967.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(-)-Arboricine
Formula	C24 H30 N2 O3
Calculated formula	C24 H30 N2 O3
SMILES	n1(c2[C@H]3N(CCc2c2ccccc12)C/C(=C/C)[C@@H](C3)C(=O)C)C(=O)OC(C)(C)C
Title of publication	Organocatalytic enantioselective total synthesis of (-)-arboricine.
Authors of publication	Wanner, Martin J.; Boots, Rowan N. A.; Eradus, Bram; de Gelder, René; van Maarseveen, Jan H.; Hiemstra, Henk
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	12
Pages of publication	2579 - 2581
a	9.5509 ± 0.0002 Å
b	11.1823 ± 0.0003 Å
c	20.0306 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2139.29 ± 0.08 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 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	0.0286
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for all reflections	0.0711
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections	1.062
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54184 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.	1503967.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503967.cif
39224	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503967 via cif-deposit CGI script.	1503967.cif