Crystallography Open Database

Information card for entry 7242969

Preview

Coordinates	7242969.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-(2,4-Dimethoxybenzyl) chroman-4-one
Chemical name	3-(2,4-Dimethoxybenzyl) chroman-4-one
Formula	C18 H18 O4
Calculated formula	C18 H18 O4
SMILES	O(c1cc(c(CC2C(=O)c3c(OC2)cccc3)cc1)OC)C
Title of publication	Effect of OH substitution in 3-benzylchroman-4-ones: crystallographic, CSD, DFT, FTIR, Hirshfeld surface, and energy framework analysis
Authors of publication	Abdul Salam, Abdul Ajees; T., Shilpa; Kumar S., Madan; Bankapur, Aseefhali; Sinha, Rajeev K.; Simon, Lalitha; Chidangil, Santhosh
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	33
Pages of publication	20123 - 20136
a	7.385 ± 0.007 Å
b	27.33 ± 0.03 Å
c	8.364 ± 0.008 Å
α	90°
β	115.63 ± 0.011°
γ	90°
Cell volume	1522 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1171
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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
265822 (current)	2021-06-05	cif/ Adding structures of 7242968, 7242969 via cif-deposit CGI script.	7242969.cif