Crystallography Open Database

Information card for entry 7158006

Preview

Coordinates	7158006.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1(2H)-one
Formula	C19 H18 O3
Calculated formula	C19 H18 O3
SMILES	O(c1cc(ccc1OC)/C=C\1C(=O)c2c(CC1)cccc2)C
Title of publication	Step-wise and one-pot synthesis of highly substituted conjugated trienes from 2-oxobenzo[<i>h</i>]chromenes/2<i>H</i>-pyran-2-ones.
Authors of publication	Elagamy, Amr; Althagafi, Ismail; Pratap, Ramendra
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	17
Pages of publication	3901 - 3910
a	7.9229 ± 0.0015 Å
b	9.4474 ± 0.0019 Å
c	20.875 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1562.5 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1515
Weighted residual factors for all reflections included in the refinement	0.18
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
266152 (current)	2021-06-05	cif/ Updating files of 7158006, 7158007 Original log message: Adding full bibliography for 7158006--7158007.cif.	7158006.cif
263544	2021-04-02	cif/ Adding structures of 7158006, 7158007 via cif-deposit CGI script.	7158006.cif