Crystallography Open Database

Information card for entry 4022202

Preview

Structure parameters

Formula	C37 H49 N2 O6 P
Calculated formula	C37 H49 N2 O6 P
SMILES	P12(Oc3c(cc(cc3Cc3c(O1)c(cc(c3)C)C(C)(C)C)C)C(C)(C)C)(OC(OC(C)C)=NN2C(=O)OC(C)C)c1ccccc1
Title of publication	Pentacoordinate Phosphoranes with Reversed Apicophilicity as Stable Intermediates in a Mitsunobu-Type Reaction
Authors of publication	N. Satish Kumar; Praveen Kommana; J. J. Vittal; K. C. Kumara Swamy
Journal of publication	Journal of Organic Chemistry
Year of publication	2002
Journal volume	67
Pages of publication	6653 - 6658
a	12.0296 ± 0.0006 Å
b	16.3575 ± 0.0008 Å
c	19.1558 ± 0.001 Å
α	90°
β	106.572 ± 0.001°
γ	90°
Cell volume	3612.8 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4022202.html