Crystallography Open Database

Information card for entry 2230197

Preview

Coordinates	2230197.cif
Structure factors	2230197.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	2-{2-[1,3-di-<i>tert</i>-butyl-4-(tert-butylamino)-2-(tert-butylimino)- 1,3,2λ^5^,4-diazadiphosphetidin-2-yl]-1-(4-methoxyphenyl)prop-2-en-1-yl}- 5,5-dimethyl-1,3,2λ^5^-dioxaphosphinan-2-one
Formula	C31 H57 N4 O4 P3
Calculated formula	C31 H57 N4 O4 P3
SMILES	P1(N(P(NC(C)(C)C)N1C(C)(C)C)C(C)(C)C)(C(=C)C(P1(=O)OCC(CO1)(C)C)c1ccc(OC)cc1)=NC(C)(C)C
Title of publication	The Phospha–Michael addition product {(<i>t</i>-BuNH)P(μ-N-<i>t</i>-Bu)~2~P(=N-<i>t</i>-Bu)—C(=CH~2~)CH(<i>p</i>-CH~3~O—C~6~H~4~)-P(O)[(OCH~2~C(CH~3~)~2~CH~2~O)]}
Authors of publication	Gangadhararao, G.; Venu, Srinivas
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	5
Pages of publication	o1212 - o1213
a	13.8603 ± 0.0009 Å
b	15.7746 ± 0.001 Å
c	16.2606 ± 0.0011 Å
α	88.004 ± 0.001°
β	84.949 ± 0.001°
γ	87.6 ± 0.001°
Cell volume	3536.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2230197.cif 2230197.hkl
181223	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/01.	2230197.cif 2230197.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2230197.cif 2230197.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2230197.cif 2230197.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2230197.cif 2230197.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2230197.cif 2230197.hkl
22560	2011-07-04	hkl/ Adding Fobs files for the recent IUCr data deposition.	2230197.cif 2230197.hkl
20277	2011-06-03	../uploads/cif-deposit/cod/cif Adding structures of 2230197 via cif-deposit CGI script.	2230197.cif