Crystallography Open Database

Information card for entry 4027447

Preview

Coordinates	4027447.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	frows03
Formula	C16 H13 D5 O
Calculated formula	C16 H13 D5 O
SMILES	c1(ccccc1c1c([2H])c([2H])c([2H])c([2H])c1[2H])C(OC)CC
Title of publication	Cycloaromatization Protocol for Synthesis of Polysubstituted Phenol Derivatives: Method Development and Mechanistic Studies
Authors of publication	William T. Spencer; Alison J. Frontier
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7730 - 7736
a	11.1006 ± 0.0018 Å
b	15.181 ± 0.002 Å
c	7.5819 ± 0.0012 Å
α	90°
β	90.084 ± 0.003°
γ	90°
Cell volume	1277.7 ± 0.3 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 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	0.1003
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1677
Weighted residual factors for all reflections included in the refinement	0.1898
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178453 (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 4/02/74.	4027447.cif
81529	2013-04-15	cif/ Adding structures of 4027447 via cif-deposit CGI script.	4027447.cif