Crystallography Open Database

Information card for entry 4036263

Preview

Coordinates	4036263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 O8
Calculated formula	C20 H28 O8
SMILES	O=C(OC)[C@@]12OC(O[C@@H]1[C@H]1[C@H]3[C@@H]4OC(O[C@@]4(C[C@H]3[C@@H]2C1)C(=O)OC)(C)C)(C)C.O=C(OC)[C@]12OC(O[C@H]1[C@@H]1[C@@H]3[C@H]4OC(O[C@]4(C[C@@H]3[C@H]2C1)C(=O)OC)(C)C)(C)C
Title of publication	Expansion of Thiele's Acid Chemistry in Pursuit of a Suite of Conformationally Constrained Scaffolds.
Authors of publication	Chen, Jun; Kilpatrick, Brenden; Oliver, Allen G.; Wulff, Jeremy E.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	18
Pages of publication	8979 - 8989
a	6.7876 ± 0.0002 Å
b	21.2855 ± 0.0005 Å
c	13.9033 ± 0.0004 Å
α	90°
β	94.6 ± 0.0014°
γ	90°
Cell volume	2002.24 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
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	0.0428
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
234476 (current)	2019-11-23	cif/ Adding structures of 4036263 via cif-deposit CGI script.	4036263.cif