Crystallography Open Database

Information card for entry 4033463

Preview

Coordinates	4033463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H26 O2
Calculated formula	C17 H26 O2
SMILES	C1(=O)CC[C@@]2(C)C(=O)C[C@@]3(C)CC[C@H](C)CC[C@@H]3[C@@H]12
Title of publication	Cyanthiwigin Natural Product Core as a Complex Molecular Scaffold for Comparative Late-Stage C-H Functionalization Studies.
Authors of publication	Kim, Kelly E.; Adams, Ashley M.; Chiappini, Nicholas D.; Du Bois, J.; Stoltz, Brian M.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	6
Pages of publication	3023 - 3033
a	9.4497 ± 0.0004 Å
b	6.4699 ± 0.0003 Å
c	12.5564 ± 0.0006 Å
α	90°
β	99.507 ± 0.002°
γ	90°
Cell volume	757.14 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
227571 (current)	2019-11-12	cif/ Updating files of 4033463 Original log message: Adding full bibliography for 4033463.cif.	4033463.cif
205983	2018-02-01	cif/ Adding structures of 4033463 via cif-deposit CGI script.	4033463.cif