Crystallography Open Database

Information card for entry 4034583

Preview

Structure parameters

Formula	C47 H52 O2
Calculated formula	C47 H52 O2
SMILES	O=C(/C=C(O)/c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1ccccc1c1cc(cc(c1)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	14.5479 ± 0.0012 Å
b	13.8161 ± 0.0012 Å
c	19.0946 ± 0.0016 Å
α	90°
β	94.938 ± 0.004°
γ	90°
Cell volume	3823.7 ± 0.6 Å³
Cell temperature	109 ± 2 K
Ambient diffraction temperature	108.97 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	0.2031
Residual factor for significantly intense reflections	0.1876
Weighted residual factors for significantly intense reflections	0.496
Weighted residual factors for all reflections included in the refinement	0.503
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034583.cif
223070	2019-11-04	cif/ Adding structures of 4034582, 4034583, 4034584 via cif-deposit CGI script.	4034583.cif