Crystallography Open Database

Information card for entry 2104072

Preview

Coordinates	2104072.cif
Original IUCr paper	HTML
External links	PubChem

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

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2104072.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2104072.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2104072.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2104072.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104072.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2104072.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2104072.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2104072.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	2104072.cif
457	2008-10-13	Depositing files from Acta-Cryst-B-2008_02-04, Acta-Cryst-C-2008_03-08, and personal contributions.	2104072.cif