Crystallography Open Database

Information card for entry 4517496

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Structure parameters

Formula	C39 H54 O5
Calculated formula	C39 H54 O5
SMILES	O(C)c1ccc(cc1)C(=O)[C@@]1(C[C@H]2C3=CC(=O)[C@@H]4[C@]5(CC[C@H](OC(=O)C)C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1)C)C)C)(C)C)C)C
Title of publication	Nickel-Catalyzed Direct Acylation of Aryl and Alkyl Bromides with Acylimidazoles
Authors of publication	Zhuo, Junming; Zhang, Yong; Li, Zijian; Li, Chao
Journal of publication	ACS Catalysis
Year of publication	2020
Journal volume	10
Journal issue	6
Pages of publication	3895 - 3903
a	12.2802 ± 0.0006 Å
b	7.2838 ± 0.0004 Å
c	37.4807 ± 0.0017 Å
α	90°
β	90.803 ± 0.004°
γ	90°
Cell volume	3352.2 ± 0.3 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1091
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation probe	x-ray
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517496.cif
256995	2020-10-04	cif/ Updating files of 4517495, 4517496, 4517497 Original log message: Adding full bibliography for 4517495--4517497.cif.	4517496.cif
250040	2020-04-04	cif/ Updating files of 4517495, 4517496, 4517497 Original log message: Adding full bibliography for 4517495--4517497.cif.	4517496.cif
249285	2020-03-12	cif/ Adding structures of 4517496 via cif-deposit CGI script.	4517496.cif