Crystallography Open Database

Information card for entry 4024320

Preview

Coordinates	4024320.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 N2 O3
Calculated formula	C22 H26 N2 O3
SMILES	O=Cc1n2CCCC3(CCC(=O)N(c4c(c(c1)c23)cccc4)COC)CC
Title of publication	Total Synthesis of (\±)-Rhazinal Using Novel Palladium-Catalyzed Cyclizations
Authors of publication	Alfred L. Bowie; Dirk Trauner
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	1581 - 1586
a	10.891 ± 0.002 Å
b	11.815 ± 0.002 Å
c	14.87 ± 0.002 Å
α	90°
β	106.25 ± 0.002°
γ	90°
Cell volume	1836.9 ± 0.4 Å³
Cell temperature	157.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.039
Weighted residual factors for all reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.0569
Goodness-of-fit parameter for all reflections included in the refinement	1.898
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4024320.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024320.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024320.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4024320.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	4024320.cif