Crystallography Open Database

Information card for entry 1569540

Preview

Coordinates	1569540.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 N O5
Calculated formula	C22 H21 N O5
SMILES	O(C(=O)[C@@]12[C@H](N[C@@H](c3ccccc3)[C@@]2(c2ccccc2)C(=O)C1)C(=O)OC)C
Title of publication	Enantioselective [3+2]-cycloaddition of 2,3-disubstituted cyclobutenones: vicinal quaternary stereocenters construction and skeletal functionalization.
Authors of publication	Lu, Licheng; Lu, Ping
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	31
Pages of publication	8355 - 8359
a	10.5662 ± 0.0007 Å
b	6.4254 ± 0.0004 Å
c	14.2474 ± 0.0009 Å
α	90°
β	91.616 ± 0.003°
γ	90°
Cell volume	966.9 ± 0.11 Å³
Cell temperature	249.97 K
Ambient diffraction temperature	249.97 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	0.0431
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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