Crystallography Open Database

Information card for entry 4087872

Preview

Coordinates	4087872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Cl2 N2 O P S
Calculated formula	C21 H21 Cl2 N2 O P S
SMILES	S=P(c1cc(NC(=O)N)ccc1)(c1c(C)cccc1)c1ccccc1.C(Cl)Cl
Title of publication	Highly Enantioselective Pd-Catalyzed Synthesis of P-Stereogenic Supramolecular Phosphines, Self-Assembly, and Implication
Authors of publication	Koshti, Vijay S.; Mote, Nilesh R.; Gonnade, Rajesh G.; Chikkali, Samir H.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	4802
a	15.1568 ± 0.0003 Å
b	9.2688 ± 0.0002 Å
c	15.4616 ± 0.0004 Å
α	90°
β	99.887 ± 0.001°
γ	90°
Cell volume	2139.87 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	0.939
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
237069 (current)	2019-11-24	cif/ Adding structures of 4087872 via cif-deposit CGI script.	4087872.cif