Crystallography Open Database

Information card for entry 7116042

Preview

Coordinates	7116042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 O3
Calculated formula	C21 H18 O3
SMILES	c1c(cccc1)C(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H]2C[C@@H]1C=C2.c1c(cccc1)C(=O)[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H]2C[C@H]1C=C2
Title of publication	A palladium-catalyzed addition reaction of aroyl/heteroaroyl acid anhydrides to norbornenes
Authors of publication	Mieko Arisawa; Saori Tanii; Masahiko Yamaguchi
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15267
a	9.8452 ± 0.0015 Å
b	16.351 ± 0.003 Å
c	10.564 ± 0.002 Å
α	90°
β	103.618 ± 0.005°
γ	90°
Cell volume	1652.8 ± 0.5 Å³
Cell temperature	373 ± 2 K
Ambient diffraction temperature	373 ± 2 K
Number of distinct elements	3
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	0.1244
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1619
Weighted residual factors for all reflections included in the refinement	0.2334
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180274 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116042.cif
128814	2014-12-17	cif/ Adding structures of 7116042 via cif-deposit CGI script.	7116042.cif