Crystallography Open Database

Information card for entry 4132219

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Coordinates	4132219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 N2 O7
Calculated formula	C23 H24 N2 O7
SMILES	c1(C(=O)N)ccc(cc1)OC.c1(ccc(cc1)OC)C(=O)N.c1(ccc(cc1)O)C(=O)O
Title of publication	Acid···Amide Supramolecular Synthon in Cocrystals: From Spectroscopic Detection to Property Engineering.
Authors of publication	Saha, Subhankar; Desiraju, Gautam R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	20
Pages of publication	6361 - 6373
a	23.138 ± 0.018 Å
b	9.93 ± 0.008 Å
c	9.613 ± 0.007 Å
α	90°
β	95.908 ± 0.01°
γ	90°
Cell volume	2197 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1013
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.1941
Weighted residual factors for all reflections included in the refinement	0.2199
Goodness-of-fit parameter for all reflections included in the refinement	1.186
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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