Crystallography Open Database

Information card for entry 4035578

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Structure parameters

Formula	C22 H27 N O2
Calculated formula	C22 H27 N O2
SMILES	O=C(N(CC)CC)[C@@]1([C@H]([C@@H](O)c2ccccc2)[C@@H]1C)c1ccccc1.O=C(N(CC)CC)[C@]1([C@@H]([C@H](O)c2ccccc2)[C@H]1C)c1ccccc1
Title of publication	Directed Cu(I)-Catalyzed Carbomagnesiation of 1-Arylcycloprop-2-ene-1-carboxamides En Route to Densely Substituted Functionalized Cyclopropanes.
Authors of publication	Edwards, Andrew; Rubin, Michael
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	15
Pages of publication	8426 - 8448
a	14.9999 ± 0.0002 Å
b	7.56312 ± 0.00008 Å
c	17.996 ± 0.0003 Å
α	90°
β	113.275 ± 0.0018°
γ	90°
Cell volume	1875.43 ± 0.05 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4035578.cif
227026	2019-11-11	cif/ Adding structures of 4035578 via cif-deposit CGI script.	4035578.cif