Crystallography Open Database

Information card for entry 7108122

Preview

Coordinates	7108122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H35 O5 P
Calculated formula	C37 H35 O5 P
SMILES	c1(ccccc1)P(=O)(c1ccccc1)/C(=C\1CC(CC1=C\c1ccccc1)(C(=O)OCC)C(=O)OCC)c1ccccc1
Title of publication	Ruthenium-catalyzed hydrophosphinylative cyclization of 1,6-diynes. Stereoselective synthesis of exocyclic 1,3-dienylphosphine oxides
Authors of publication	Yoshihiko Yamamoto; Kosuke Fukatsu; Hisao Nishiyama
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	7985
a	11.0389 ± 0.0009 Å
b	11.7426 ± 0.001 Å
c	13.2377 ± 0.0011 Å
α	68.091 ± 0.002°
β	77.283 ± 0.001°
γ	80.279 ± 0.001°
Cell volume	1545.8 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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