Crystallography Open Database

Information card for entry 7241634

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Structure parameters

Formula	C19 H17 N O
Calculated formula	C19 H17 N O
SMILES	O=C1N2[C@H](c3c1cccc3)C[C@](c1ccccc21)(C)C=C.O=C1N2[C@@H](c3c1cccc3)C[C@@](c1ccccc21)(C)C=C
Title of publication	Synthesis of dihydroisoindolo[2,1-a]quinolin-11-ones, their in silico ADMET properties and in vitro antitumor activities
Authors of publication	Merchán-Arenas, Diego R.; Sojo, Felipe; Arvelo, Francisco; Kouznetsov, Vladimir V.
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	69
Pages of publication	42287 - 42296
a	5.8738 ± 0.0002 Å
b	9.4468 ± 0.0004 Å
c	13.2892 ± 0.0005 Å
α	90°
β	90.263 ± 0.003°
γ	90°
Cell volume	737.39 ± 0.05 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241634.cif
259350	2020-11-30	cif/ Adding structures of 7241634 via cif-deposit CGI script.	7241634.cif