Crystallography Open Database

Information card for entry 1517671

Preview

Coordinates	1517671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 F O2
Calculated formula	C22 H19 F O2
SMILES	c1cccc(c1F)[C@H]1[C@@H]2[C@@H]3C[C@H]1C(=C[C@@H]3c1c2cccc1)C(=O)OC.c1cccc(c1F)[C@@H]1[C@H]2[C@H]3C[C@@H]1C(=C[C@H]3c1c2cccc1)C(=O)OC
Title of publication	Synthesis of a novel polycyclic ring scaffold with antimitotic properties via a selective domino Heck‒Suzuki reaction
Authors of publication	Alza, Esther; Laraia, Luca; Ibbeson, Brett M.; Collins, Súil; Galloway, Warren R. J. D.; Stokes, Jamie E.; Venkitaraman, Ashok R.; Spring, David R.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	1
Pages of publication	390
a	15.5436 ± 0.0006 Å
b	8.7069 ± 0.0003 Å
c	12.5382 ± 0.0003 Å
α	90°
β	92.769 ± 0.001°
γ	90°
Cell volume	1694.9 ± 0.1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0782
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	0.906
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.	1517671.cif
130974	2015-02-04	cif/ Updating files of 1517671 Original log message: Adding full bibliography for 1517671.cif.	1517671.cif
123651	2014-09-10	cif/ Adding structures of 1517671 via cif-deposit CGI script.	1517671.cif