Crystallography Open Database

Information card for entry 4037381

Preview

Coordinates	4037381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 O3
Calculated formula	C21 H20 O3
SMILES	o1c(=O)cc2cc(OCCCCCC)c3cccc4ccc1c2c34
Title of publication	Vertically π-Expanded Coumarins: The Synthesis and Optical Properties.
Authors of publication	Nazir, Rashid; Stasyuk, Anton J.; Gryko, Daniel T.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	22
Pages of publication	11104 - 11114
a	11.8416 ± 0.0003 Å
b	16.6527 ± 0.0004 Å
c	8.8363 ± 0.0002 Å
α	90°
β	107.638 ± 0.002°
γ	90°
Cell volume	1660.56 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0805
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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