Crystallography Open Database

Information card for entry 1503082

Preview

Coordinates	1503082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 F6 N2 O3
Calculated formula	C25 H24 F6 N2 O3
SMILES	FC(F)(F)c1cc(C(=O)N([C@H]2C[C@@H]2C(=O)N2CCOCC2)CCc2ccccc2)cc(c1)C(F)(F)F.FC(F)(F)c1cc(C(=O)N([C@@H]2C[C@H]2C(=O)N2CCOCC2)CCc2ccccc2)cc(c1)C(F)(F)F
Title of publication	Formal nucleophilic substitution of bromocyclopropanes with amides en route to conformationally constrained β-amino acid derivatives.
Authors of publication	Prosser, Anthony R.; Banning, Joseph E.; Rubina, Marina; Rubin, Michael
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	18
Pages of publication	3968 - 3971
a	15.679 ± 0.009 Å
b	16.496 ± 0.01 Å
c	8.969 ± 0.005 Å
α	90°
β	95.185 ± 0.011°
γ	90°
Cell volume	2310 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1127
Residual factor for significantly intense reflections	0.0893
Weighted residual factors for significantly intense reflections	0.2258
Weighted residual factors for all reflections included in the refinement	0.2443
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1503082.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503082.cif
36997	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503082 via cif-deposit CGI script.	1503082.cif