Crystallography Open Database

Information card for entry 7225910

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Structure parameters

Chemical name	1,2-dihydro-1-(4-hydroxy-3-methoxyphenyl)benzo[f]chromen-3-one
Formula	C20 H16 O4
Calculated formula	C20 H16 O4
SMILES	c1cc2ccccc2c2[C@H](CC(=O)Oc12)c1ccc(c(c1)OC)O
Title of publication	Design, synthesis and in-vitro anti-leukemic evaluation of ferulic acid analogues as BCR-Abl inhibitors
Authors of publication	R, Narendran; Subramaniam, Shankar; Raja, MR Charan; Venkatasubba Rao, Himesh Makala; R, Subhashree; Ulaganathan, Venkatasubramanian; Pemiah, Brindha; Kar Mahapatra, Santanu; Sivasubramanian, Aravind
Journal of publication	RSC Adv.
Year of publication	2016
a	6.4475 ± 0.0015 Å
b	15.152 ± 0.004 Å
c	16.598 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1621.5 ± 0.8 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	0.0305
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0604
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225910.cif
184439	2016-07-13	cif/ Adding structures of 7225910, 7225911 via cif-deposit CGI script.	7225910.cif