Crystallography Open Database

Information card for entry 4034582

Preview

Coordinates	4034582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H60 O2
Calculated formula	C43 H60 O2
SMILES	O=C(/C=C(O)/c1c(cccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(C)(C)C
Title of publication	Synthesis of Sterically Hindered β-Diketones via Condensation of Acid Chlorides with Enolates.
Authors of publication	Crossman, Aaron S.; Larson, Alec T.; Shi, Jake X.; Krajewski, Sebastian M.; Akturk, Eser S.; Marshak, Michael P.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	7434 - 7442
a	12.9091 ± 0.0009 Å
b	18.649 ± 0.0012 Å
c	16.3846 ± 0.0011 Å
α	90°
β	106.745 ± 0.003°
γ	90°
Cell volume	3777.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
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	0.0658
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
223070 (current)	2019-11-04	cif/ Adding structures of 4034582, 4034583, 4034584 via cif-deposit CGI script.	4034582.cif