Crystallography Open Database

Information card for entry 1502630

Preview

Coordinates	1502630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 F O3
Calculated formula	C17 H17 F O3
SMILES	O(C(=O)C1=C(/C(=C\c2ccc(F)cc2)C(=O)CC1)C)CC
Title of publication	Sequential one-pot combination of multireactions through multicatalysis: a general approach to rapid assembly of functionalized push-pull olefins, phenols, and 2-methyl-2H-chromenes.
Authors of publication	Ramachary, Dhevalapally B.; Ramakumar, Kinthada; Bharanishashank, Adluri; Narayana, Vidadala V.
Journal of publication	Journal of combinatorial chemistry
Year of publication	2010
Journal volume	12
Journal issue	6
Pages of publication	855 - 876
a	9.6423 ± 0.0011 Å
b	20.332 ± 0.002 Å
c	7.4807 ± 0.0009 Å
α	90°
β	97.331 ± 0.002°
γ	90°
Cell volume	1454.6 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.0506
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	1502630.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502630.cif
35923	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502630 via cif-deposit CGI script.	1502630.cif