Crystallography Open Database

Information card for entry 2244127

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Structure parameters

Chemical name	10-Benzyl-9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-\ hexahydroacridine-1,8(2<i>H</i>,5<i>H</i>)-dione
Formula	C31 H35 N O4
Calculated formula	C31 H35 N O4
SMILES	c1ccccc1CN1C2=C(C(=O)CC(C2)(C)C)C(C2=C1CC(CC2=O)(C)C)c1ccc(c(c1)OC)O
Title of publication	Crystal structure, Hirshfeld surface and frontier molecular orbital analysis of 10-benzyl-9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2<i>H</i>,5<i>H</i>)-dione
Authors of publication	Sughanya, V.; Loganathan, B.; Praveenkumar, D.; Ayyappan, J.; Sundararajan, M. L.; Prabhakaran, A.; Dhandapani, A.; Suresh Babu, N.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	8
a	10.443 ± 0.0006 Å
b	18.4563 ± 0.0011 Å
c	14.2378 ± 0.0009 Å
α	90°
β	107.93 ± 0.002°
γ	90°
Cell volume	2610.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.1017
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
276897 (current)	2022-07-23	cif/ hkl/ Adding structures of 2244127 via cif-deposit CGI script.	2244127.cif 2244127.hkl