Crystallography Open Database

Information card for entry 4034584

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Structure parameters

Formula	C59 H76 O2
Calculated formula	C59 H76 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)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	10.1187 ± 0.0002 Å
b	21.3827 ± 0.0005 Å
c	23.195 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5018.6 ± 0.2 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102.49 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4034584.cif
223070	2019-11-04	cif/ Adding structures of 4034582, 4034583, 4034584 via cif-deposit CGI script.	4034584.cif