Crystallography Open Database

Information card for entry 1502082

1502081 << 1502082 >> 1502083

Preview

Coordinates	1502082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Br F2 N O2
Calculated formula	C22 H16 Br F2 N O2
SMILES	Brc1ccc(cc1)[C@@H](C(C(=O)c1ccccc1)(F)F)NC(=O)c1ccccc1
Title of publication	Chiral phosphoric acid catalyzed enantioselective synthesis of β-amino-α,α-difluoro carbonyl compounds.
Authors of publication	Kashikura, Wataru; Mori, Keiji; Akiyama, Takahiko
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	7
Pages of publication	1860 - 1863
a	10.065 ± 0.003 Å
b	5.1868 ± 0.0014 Å
c	18.275 ± 0.005 Å
α	90°
β	98.279 ± 0.003°
γ	90°
Cell volume	944.1 ± 0.5 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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.	1502082.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502082.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502082.cif
35408	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502082 via cif-deposit CGI script.	1502082.cif