Crystallography Open Database

Information card for entry 1504756

Preview

Coordinates	1504756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H37 F3 N O4 P
Calculated formula	C43 H37 F3 N O4 P
SMILES	[C@H]([C@H](c1ccccc1)OC(=O)[C@@](C(F)(F)F)(c1ccccc1)OC)(c1ccccc1)N(Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1
Title of publication	Asymmetric deprotonation-substitution of N-Pop-benzylamines using [RLi/(-)-sparteine]. Enantioselective sequential reactions and synthesis of N-heterocycles.
Authors of publication	Oña-Burgos, Pascual; Fernández, Ignacio; Roces, Laura; Torre-Fernández, Laura; García-Granda, Santiago; López-Ortiz, Fernando
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	15
Pages of publication	3195 - 3198
a	13.7407 ± 0.0002 Å
b	15.7646 ± 0.0002 Å
c	17.2946 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3746.3 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1504756.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504756.cif
42341	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504756 via cif-deposit CGI script.	1504756.cif