Crystallography Open Database

Information card for entry 7227386

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Structure parameters

Chemical name	7-(2,3,5,6-Tetramethylphenyl)-4-methylcoumarin
Formula	C20 H20 O2
Calculated formula	C20 H20 O2
SMILES	o1c2cc(c3c(c(cc(c3C)C)C)C)ccc2c(cc1=O)C
Title of publication	Remarkable influence of 'phane effect' on the excited-state properties of cofacially oriented coumarins.
Authors of publication	Mukhopadhyay, Arindam; Maka, Vijay Kumar; Moorthy, Jarugu Narasimha
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2017
Journal volume	19
Journal issue	6
Pages of publication	4758 - 4767
a	11.798 ± 0.005 Å
b	12.109 ± 0.005 Å
c	12.211 ± 0.005 Å
α	95.007 ± 0.005°
β	102.009 ± 0.005°
γ	110.256 ± 0.005°
Cell volume	1576.5 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1462
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.218
Weighted residual factors for all reflections included in the refinement	0.2558
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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.	7227386.cif
193911	2017-03-05	cif/ Updating files of 7227385, 7227386 Original log message: Adding full bibliography for 7227385--7227386.cif.	7227386.cif
190008	2017-01-07	cif/ Adding structures of 7227385, 7227386 via cif-deposit CGI script.	7227386.cif