Crystallography Open Database

Information card for entry 7040030

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Structure parameters

Formula	C26 H22 N O2 P S
Calculated formula	C26 H22 N O2 P S
SMILES	c1ccc(cn1=O)[C@@H](CC(=O)c1ccccc1)P(c1ccccc1)(c1ccccc1)=S
Title of publication	Mechanistic insights into the role of PC- and PCP-type palladium catalysts in asymmetric hydrophosphination of activated alkenes incorporating potential coordinating heteroatoms.
Authors of publication	Yang, Xiang-Yuan; Jia, Yu-Xiang; Tay, Wee Shan; Li, Yongxin; Pullarkat, Sumod A.; Leung, Pak-Hing
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	34
Pages of publication	13449 - 13455
a	6.2681 ± 0.0005 Å
b	16.6286 ± 0.0015 Å
c	21.762 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2268.2 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.1276
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1597
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7040030.cif
186416	2016-09-10	cif/ Updating files of 7040029, 7040030, 7040031 Original log message: Adding full bibliography for 7040029--7040031.cif.	7040030.cif
184635	2016-07-23	cif/ Adding structures of 7040029, 7040030, 7040031 via cif-deposit CGI script.	7040030.cif