Crystallography Open Database

Information card for entry 1503390

Preview

Coordinates	1503390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H29 N O3
Calculated formula	C25 H29 N O3
SMILES	c1(ccccc1)CO[C@@H]1[C@H]([C@H]2[C@@](CC1)(C)C1=CC(=O)C[C@@H]([C@@]1(C(=O)C2)C#N)C)C
Title of publication	Versatile strategy to access tricycles related to quassinoids and triterpenes.
Authors of publication	Caron, Pierre-Yves; Deslongchamps, Pierre
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	508 - 511
a	15.457 ± 0.003 Å
b	9.311 ± 0.002 Å
c	15.892 ± 0.003 Å
α	90°
β	110.108 ± 0.013°
γ	90°
Cell volume	2147.8 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0954
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.1855
Weighted residual factors for all reflections included in the refinement	0.2075
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	1.54176 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.	1503390.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503390.cif
37263	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503390 via cif-deposit CGI script.	1503390.cif