Crystallography Open Database

Information card for entry 1507633

Preview

Coordinates	1507633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H39 N O7 S
Calculated formula	C26 H39 N O7 S
SMILES	[C@]12([C@@]3([C@H]([C@H]4C[C@@]1(C(C[C@@H]2C4)(OC)OC)CO3)OC)OC)CCCN(C)S(=O)(=O)c1ccc(cc1)C.[C@@]12([C@]3([C@@H]([C@@H]4C[C@]1(C(C[C@H]2C4)(OC)OC)CO3)OC)OC)CCCN(C)S(=O)(=O)c1ccc(cc1)C
Title of publication	Tandem oxidative dearomatization/intramolecular diels-alder reaction for construction of the tricyclic core of palhinine a.
Authors of publication	Zhao, Changgui; Zheng, Huaiji; Jing, Peng; Fang, Bowen; Xie, Xingang; She, Xuegong
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	9
Pages of publication	2293 - 2295
a	11.447 ± 0.003 Å
b	11.392 ± 0.003 Å
c	19.82 ± 0.005 Å
α	90°
β	91.98 ± 0.003°
γ	90°
Cell volume	2583.1 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1354
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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.	1507633.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507633.cif
57589	2012-05-18	cif/ Adding structures of 1507633 via cif-deposit CGI script.	1507633.cif