Crystallography Open Database

Information card for entry 1506209

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Structure parameters

Formula	C25 H31 N O3
Calculated formula	C25 H31 N O3
SMILES	[C@@H]12N(CC[C@@]1(CCC=C2)c1cc(cc(c1)OC)OC)[C@H](COC)c1ccccc1
Title of publication	Desymmetrization of cyclohexa-2,5-dienes through a diastereoselective protonation-hydroamination cascade.
Authors of publication	Lebeuf, Raphaël; Robert, Frédéric; Schenk, Kurt; Landais, Yannick
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	21
Pages of publication	4755 - 4758
a	10.447 ± 0.002 Å
b	11.215 ± 0.002 Å
c	37.269 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	4366.6 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0635
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	2.765
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506209.cif
176729	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.	1506209.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506209.cif
48092	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506209 via cif-deposit CGI script.	1506209.cif