Crystallography Open Database

Information card for entry 4108993

Preview

Coordinates	4108993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15.5 H25.5 O3
Calculated formula	C14 H25 O3.5
SMILES	CC(O)([C@@H]1C[C@@H]2[C@@](O)(CC[C@H]2C(=O)CC1)C)C.O
Title of publication	Intramolecular Cyclobutadiene Cycloaddition/Cyclopropanation/Thermal Rearrangement: An Effective Strategy for the Asymmetric Syntheses of Pleocarpenene and Pleocarpenone
Authors of publication	Michael J. Williams; Holly L. Deak; Marc L. Snapper
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	486 - 487
a	17.124 ± 0.003 Å
b	6.0143 ± 0.0009 Å
c	12.8665 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1325.1 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
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.	4108993.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108993.cif
57738	2012-05-18	cif/ Adding structures of 4108993 via cif-deposit CGI script.	4108993.cif