Crystallography Open Database

Information card for entry 1547642

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Structure parameters

Formula	C20 H28 N2 O5 S
Calculated formula	C20 H28 N2 O5 S
SMILES	S(=O)(=O)(N1CC[C@@]2(N(C(=O)[C@@H]2C1)C)COC(=O)C(C)(C)C)c1ccc(cc1)C.S(=O)(=O)(N1CC[C@]2(N(C(=O)[C@H]2C1)C)COC(=O)C(C)(C)C)c1ccc(cc1)C
Title of publication	The α-Tertiary Amine Motif Drives Remarkable Selectivity for Pd-Catalyzed Carbonylation of β-methylene C–H bonds
Authors of publication	Gaunt, Matthew J.; Hogg, Kirsten F.; Trowbridge, Aaron; Álvarez-Pérez, Andrea
Journal of publication	Chem. Sci.
Year of publication	2017
a	6.2851 ± 0.0002 Å
b	16.6804 ± 0.0005 Å
c	9.9664 ± 0.0003 Å
α	90°
β	96.0995 ± 0.0014°
γ	90°
Cell volume	1038.94 ± 0.06 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	1547642.cif
201869	2017-10-10	cif/ Adding structures of 1547642 via cif-deposit CGI script.	1547642.cif