Crystallography Open Database

Information card for entry 1501965

1501964 << 1501965 >> 1501966

Preview

Coordinates	1501965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H28.5 F3 I N3 O1.75
Calculated formula	C26 H21 F3 I N3 O
SMILES	IC[C@@H]1N(NC(=O)c2ccc(C(F)(F)F)cc2)[C@H]([C@@](C#N)(C1)c1ccccc1)c1ccccc1
Title of publication	Highly enantioselective Mannich reactions with α-aryl silyl ketene acetals and imines.
Authors of publication	Notte, Gregory T.; Baxter Vu, Jenny M.; Leighton, James L.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	4
Pages of publication	816 - 818
a	13.5694 ± 0.0005 Å
b	17.621 ± 0.0006 Å
c	24.7835 ± 0.0009 Å
α	90°
β	101.814 ± 0.001°
γ	90°
Cell volume	5800.4 ± 0.4 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 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	0.0618
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1501965.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501965.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501965.cif
35303	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501965 via cif-deposit CGI script.	1501965.cif