Crystallography Open Database

Information card for entry 1551728

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Structure parameters

Formula	C27 H27 N3 O2
Calculated formula	C27 H27 N3 O2
SMILES	c1ccccc1CN1CCN(CC1)Cc1c(=O)oc2ccccc2c1Nc1ccccc1
Title of publication	Synthesis and Crystal Structure Study of 4-Anilino-3-[(4-benzylpiperazin-1-yl)-methyl]-2H-chromen-2-one
Authors of publication	NEETHA, S.; JOSHIPURA, D. N.; SRIDHAR, M. A.; PRASAD, J. Shashidhara; SHAH, Anamik
Journal of publication	X-ray Structure Analysis Online
Year of publication	2011
Journal volume	27
Pages of publication	1
a	27.799 ± 0.0013 Å
b	27.799 Å
c	12.18 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	9412.5 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1007
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.2093
Weighted residual factors for all reflections included in the refinement	0.2491
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551728.cif
216340	2019-06-20	cif/ Adding structures of 1551728 via cif-deposit CGI script.	1551728.cif