Crystallography Open Database

Information card for entry 2104077

Preview

Coordinates	2104077.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(2R,4S,5R)-3-tert-butyl-2-benzyl-4,5-diphenyl- [1,3,2]-oxazaphospholidine2-oxide
Formula	C25 H28 N O2 P
Calculated formula	C25 H28 N O2 P
SMILES	O1[P@](=O)(N([C@H]([C@H]1c1ccccc1)c1ccccc1)C(C)(C)C)Cc1ccccc1.O1[P@@](=O)(N([C@@H]([C@@H]1c1ccccc1)c1ccccc1)C(C)(C)C)Cc1ccccc1
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	10.284 ± 0.002 Å
b	21.262 ± 0.004 Å
c	12.768 ± 0.002 Å
α	90°
β	119.04 ± 0.02°
γ	90°
Cell volume	2440.8 ± 0.9 Å³
Cell temperature	175 K
Ambient diffraction temperature	175 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	0.239
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for all reflections	0.2384
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.1637
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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