Crystallography Open Database

Information card for entry 1508584

Preview

Coordinates	1508584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N3 O3
Calculated formula	C17 H13 N3 O3
Title of publication	Highly enantioselective conjugate addition of malononitrile to 2-enoylpyridines with bifunctional organocatalyst.
Authors of publication	Molleti, Nagaraju; Rana, Nirmal K.; Singh, Vinod K.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	17
Pages of publication	4322 - 4325
a	11.859 ± 0.005 Å
b	5.765 ± 0.005 Å
c	12.062 ± 0.005 Å
α	90 ± 0.005°
β	103.121 ± 0.005°
γ	90 ± 0.005°
Cell volume	803.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1855
Weighted residual factors for all reflections included in the refinement	0.2043
Goodness-of-fit parameter for all reflections included in the refinement	0.907
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.	1508584.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508584.cif
72082	2013-01-21	cif/ Adding structures of 1508584 via cif-deposit CGI script.	1508584.cif