Crystallography Open Database

Information card for entry 7128130

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Structure parameters

Formula	C25 H21 F O
Calculated formula	C25 H21 F O
SMILES	Fc1ccc(cc1)C(=O)C[C@@H]1C(=C(CC1)c1ccccc1)c1ccccc1
Title of publication	Enantioselective nickel-catalyzed <i>anti</i>-arylmetallative cyclizations onto acyclic electron-deficient alkenes.
Authors of publication	Gillbard, Simone M.; Green, Harley; Argent, Stephen P.; Lam, Hon Wai
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	36
Pages of publication	4436 - 4439
a	11.9239 ± 0.0004 Å
b	5.6798 ± 0.0002 Å
c	14.6714 ± 0.0006 Å
α	90°
β	110.215 ± 0.004°
γ	90°
Cell volume	932.42 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0841
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7128130.cif
265888	2021-06-05	cif/ Updating files of 7128130, 7128131, 7128132, 7128133 Original log message: Adding full bibliography for 7128130--7128133.cif.	7128130.cif
263923	2021-04-07	cif/ Adding structures of 7128130, 7128131, 7128132, 7128133 via cif-deposit CGI script.	7128130.cif