Crystallography Open Database

Information card for entry 1548365

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Structure parameters

Formula	C29 H23 N3 O5
Calculated formula	C29 H23 N3 O5
SMILES	O=C1N(C(=O)c2ccccc12)[C@@H](C(=O)Nc1cccc2c1nccc2)[C@@H](c1ccccc1)C(=O)OCC
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	7.7318 ± 0.0004 Å
b	14.2451 ± 0.0008 Å
c	21.9203 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2414.3 ± 0.3 Å³
Cell temperature	170.5 K
Ambient diffraction temperature	170.5 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	0.0591
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548365.cif
203928	2017-12-04	cif/ Adding structures of 1548365 via cif-deposit CGI script.	1548365.cif