Crystallography Open Database

Information card for entry 1548368

Preview

Coordinates	1548368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 N3 O5
Calculated formula	C22 H17 N3 O5
SMILES	O=C1N(C(=O)c2c1cccc2)[C@@H](C(=O)Nc1cccc2c1nccc2)CC(=O)OC
Title of publication	Stereoselective alkoxycarbonylation of unactivated C(sp3)-H bonds with alkyl chloroformates via Pd(II)/Pd(IV) catalysis
Authors of publication	Gang Liao; Xue-Song Yin; Kai Chen; Qi Zhang; Shuo-Qing Zhang; Bing-Feng Shi
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	12901
a	10.4773 ± 0.0006 Å
b	11.3275 ± 0.0006 Å
c	15.9059 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1887.74 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
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	0.0441
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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