Crystallography Open Database

Information card for entry 1504842

Preview

Coordinates	1504842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H27 N2 O P
Calculated formula	C26 H27 N2 O P
SMILES	[P@]1(=O)(N([C@H](c2ccccc2)[C@H]2[C@H]1c1ccccc1C=C2)C)N(C)Cc1ccccc1.[P@@]1(=O)(N([C@@H](c2ccccc2)[C@@H]2[C@@H]1c1ccccc1C=C2)C)N(C)Cc1ccccc1
Title of publication	Dearomatizing anionic cyclization of phosphonamides. A route to phosphonic acid derivatives with antitumor properties.
Authors of publication	Ruiz-Gómez, Gloria; Francesch, Andrés; Iglesias, María José; López-Ortiz, Fernando; Cuevas, Carmen; Serrano-Ruiz, Manuel
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	18
Pages of publication	3981 - 3984
a	16.5336 ± 0.0013 Å
b	6.9286 ± 0.0005 Å
c	18.8474 ± 0.0014 Å
α	90°
β	93.033 ± 0.002°
γ	90°
Cell volume	2156 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0628
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.0763
Goodness-of-fit parameter for all reflections included in the refinement	0.895
Diffraction radiation wavelength	0.71069 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.	1504842.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504842.cif
42409	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504842 via cif-deposit CGI script.	1504842.cif