Crystallography Open Database

Information card for entry 4132220

Preview

Coordinates	4132220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 N O4
Calculated formula	C15 H18 N O4
SMILES	c1(ccc(cc1)O)C(=O)O.c1(ccc(cc1)C)C(=O)N
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	6.315 ± 0.008 Å
b	7.061 ± 0.007 Å
c	15.048 ± 0.017 Å
α	85.167 ± 0.013°
β	83.67 ± 0.04°
γ	81.671 ± 0.016°
Cell volume	658.3 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1494
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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