Crystallography Open Database

Information card for entry 1507839

Preview

Coordinates	1507839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H25 N2 O7 P
Calculated formula	C12 H25 N2 O7 P
SMILES	[C@](C)([C@@H](CN(=O)=O)CC(C)C)(N(=O)=O)P(=O)(OCC)OCC
Title of publication	Catalytic asymmetric synthesis of α,β-disubstituted α,γ-diaminophosphonic acid precursors by Michael addition of α-substituted nitrophosphonates to nitroolefins.
Authors of publication	Tripathi, Chandra Bhushan; Kayal, Satavisha; Mukherjee, Santanu
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	13
Pages of publication	3296 - 3299
a	7.5051 ± 0.0016 Å
b	12.37 ± 0.003 Å
c	9.944 ± 0.003 Å
α	90°
β	99.383 ± 0.008°
γ	90°
Cell volume	910.8 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1023
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

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507839.cif
113464	2014-05-13	cif/ Updating files of 1507839 Original log message: Adding full bibliography for 1507839.cif.	1507839.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507839.cif
62327	2012-07-07	cif/ Adding structures of 1507839 via cif-deposit CGI script.	1507839.cif