Crystallography Open Database

Information card for entry 7242968

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Coordinates	7242968.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(2-Hydroxybenzyl) chroman-4-one
Formula	C16 H14 O3
Calculated formula	C16 H14 O3
SMILES	c12c(OCC(C1=O)Cc1c(O)cccc1)cccc2
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	12.0638 ± 0.0014 Å
b	8.9307 ± 0.0009 Å
c	12.9341 ± 0.0014 Å
α	90°
β	108.465 ± 0.012°
γ	90°
Cell volume	1321.8 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1217
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
265822 (current)	2021-06-05	cif/ Adding structures of 7242968, 7242969 via cif-deposit CGI script.	7242968.cif