Crystallography Open Database

Information card for entry 4031720

Preview

Coordinates	4031720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 O6
Calculated formula	C16 H20 O6
SMILES	COC1(C(=O)[C@@H]2C=C[C@]1([C@@H]1[C@H]2C(=O)C(C1=O)(C)C)OC)OC.COC1(C(=O)[C@H]2C=C[C@@]1([C@H]1[C@@H]2C(=O)C(C1=O)(C)C)OC)OC
Title of publication	Photoinduced Decarbonylative Rearrangement of Bicyclo[2.2.2]Octenones: Synthesis of the Marasmane Skeleton.
Authors of publication	Wang, Chun-Chieh; Ku, Yi-Chen; Chuang, Gary Jing
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	21
Pages of publication	10979 - 10991
a	11.5436 ± 0.0004 Å
b	9.1664 ± 0.0003 Å
c	14.9308 ± 0.0005 Å
α	90°
β	94.259 ± 0.002°
γ	90°
Cell volume	1575.51 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1115
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1585
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4031720.cif
170818	2015-12-06	cif/ Updating files of 4031719, 4031720 Original log message: Adding full bibliography for 4031719--4031720.cif.	4031720.cif
169694	2015-10-23	cif/ Adding structures of 4031720 via cif-deposit CGI script.	4031720.cif