Crystallography Open Database

Information card for entry 1515145

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Structure parameters

Formula	C28 H29 N O S
Calculated formula	C28 H29 N O S
SMILES	s1c(c(c(c1C(=O)N[C@@H](C)c1ccccc1)c1c(ccc2ccccc12)C(C)C)C)C
Title of publication	Hindered biaryls by C–H coupling: bisoxazoline-Pd catalysis leading to enantioselective C–H coupling
Authors of publication	Yamaguchi, Kazuya; Yamaguchi, Junichiro; Studer, Armido; Itami, Kenichiro
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	6
Pages of publication	2165
a	9.357 ± 0.007 Å
b	13.439 ± 0.009 Å
c	18.66 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	2346 ± 3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
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	0.136
Residual factor for significantly intense reflections	0.1054
Weighted residual factors for significantly intense reflections	0.2507
Weighted residual factors for all reflections included in the refinement	0.2823
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515145.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515145.cif
110880	2014-04-20	cif/ Adding structures of 1515145 via cif-deposit CGI script.	1515145.cif