Crystallography Open Database

Information card for entry 2104072

Preview

Coordinates	2104072.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl- [1,3,2]-oxazaphospholidine2-oxide
Formula	C20 H26 N O2 P
Calculated formula	C20 H26 N O2 P
SMILES	O1[P@](=O)(N([C@H]([C@H]1c1ccccc1)c1ccccc1)C(C)(C)C)CC.O1[P@@](=O)(N([C@@H]([C@@H]1c1ccccc1)c1ccccc1)C(C)(C)C)CC
Title of publication	Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes
Authors of publication	van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L.
Journal of publication	Acta Crystallographica Section B
Year of publication	2008
Journal volume	64
Journal issue	2
Pages of publication	196 - 205
a	10.5381 ± 0.0008 Å
b	15.7519 ± 0.0014 Å
c	22.626 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3755.8 ± 0.6 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for all reflections	0.063
Weighted residual factors for significantly intense reflections	0.0517
Weighted residual factors for all reflections included in the refinement	0.0517
Goodness-of-fit parameter for all reflections included in the refinement	0.9846
Diffraction radiation wavelength	0.50606 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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