Crystallography Open Database

Information card for entry 1555447

Preview

Coordinates	1555447.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7-methoxy-1-(4-methoxyphenyl)-9H-fluoren-9-one
Formula	C21 H16 O3
Calculated formula	C21 H16 O3
SMILES	O(c1ccc(c2c3C(=O)c4cc(OC)ccc4c3ccc2)cc1)C
Title of publication	Domino Oxidative [Pd]-Catalysis: One-Pot Synthesis of Fluorenones Starting from Simple Benzylamines and Iodo Arenes.
Authors of publication	Ravi Kumar, Devarapalli; Satyanarayana, Gedu
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	5894 - 5897
a	15.108 ± 0.0007 Å
b	7.54 ± 0.0005 Å
c	27.9119 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3179.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1677
Weighted residual factors for all reflections included in the refinement	0.1986
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238690 (current)	2019-11-24	cif/ Adding structures of 1555447 via cif-deposit CGI script.	1555447.cif