Crystallography Open Database

Information card for entry 2107504

Preview

Coordinates	2107504.cif
Original IUCr paper	HTML

Structure parameters

Formula	C18 H20 N2 O3
Calculated formula	C18 H20 N2 O3
SMILES	O1C(=C(C(C(=C1C)C(=O)OCC(C)C)c1ccccc1)C#N)N
Title of publication	Conformational polymorphs of isobutyl-6-amino-5-cyano-2-methyl-4-phenyl-4<i>H</i>-pyran-3-carboxylate: spectroscopic, structural and DFT approach
Authors of publication	Prasad, A. Aditya; Kumar, C. Udhaya; Prakasam, B. Arul; Meenakshisundaram, S. P.
Journal of publication	Acta Crystallographica Section B
Year of publication	2016
Journal volume	72
Journal issue	3
Pages of publication	301 - 309
a	8.476 ± 0.002 Å
b	9.923 ± 0.002 Å
c	20.882 ± 0.004 Å
α	92.5 ± 0.003°
β	93.048 ± 0.003°
γ	106.171 ± 0.003°
Cell volume	1681.3 ± 0.6 Å³
Cell temperature	298 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1402
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	1.0574
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
183631 (current)	2016-06-17	cif/ Updating files of 2107504 Original log message: Adding full bibliography for 2107504.cif.	2107504.cif
182942	2016-05-14	cif/ hkl/ Adding structures of 2107504 via cif-deposit CGI script.	2107504.cif