Crystallography Open Database

Information card for entry 4087901

Preview

Coordinates	4087901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H31 O2 P
Calculated formula	C25 H31 O2 P
SMILES	[P@](=O)(O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)(C#Cc1ccccc1)Cc1ccccc1
Title of publication	Mechanistic Studies on the Palladium-Catalyzed Cross Dehydrogenative Coupling of P(O)‒H Compounds with Terminal Alkynes: Stereochemistry and Reactive Intermediates
Authors of publication	Yang, Jia; Chen, Tieqiao; Zhou, Yongbo; Yin, Shuang-Feng; Han, Li-Biao
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	5095
a	12.5595 ± 0.0012 Å
b	5.6421 ± 0.0006 Å
c	16.5825 ± 0.0016 Å
α	90°
β	102.499 ± 0.007°
γ	90°
Cell volume	1147.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
237102 (current)	2019-11-24	cif/ Adding structures of 4087901 via cif-deposit CGI script.	4087901.cif