Crystallography Open Database

Information card for entry 4026196

Preview

Coordinates	4026196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 F O
Calculated formula	C18 H15 F O
SMILES	[C@H]1(CCO[C@]1(c1ccccc1)C#Cc1ccccc1)F.[C@@H]1(CCO[C@@]1(c1ccccc1)C#Cc1ccccc1)F
Title of publication	Rapid Access to Halohydrofurans via Brønsted Acid-Catalyzed Hydroxylation/Halocyclization of Cyclopropyl Methanols with Water and Electrophilic Halides
Authors of publication	Srinivasa Reddy Mothe; Prasath Kothandaraman; Weidong Rao; Philip Wai Hong Chan
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	2521 - 2531
a	5.6207 ± 0.0006 Å
b	8.9814 ± 0.0009 Å
c	13.4657 ± 0.0016 Å
α	90°
β	98.176 ± 0.006°
γ	90°
Cell volume	672.86 ± 0.13 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
178440 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/61.	4026196.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026196.cif
38546	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026196 via cif-deposit CGI script.	4026196.cif