Crystallography Open Database

Information card for entry 7246711

Preview

Coordinates	7246711.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 N O3
Calculated formula	C12 H14 N O3
Title of publication	Evaluation of synthon influence on ethenzamide–polyphenol pharmaceutical cocrystals
Authors of publication	Acebedo-Martínez, Francisco Javier; Domínguez-Martín, Alicia; Alarcón-Payer, Carolina; Frontera, Antonio; Ibáñez, Ángel; Choquesillo-Lazarte, Duane
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	21
Pages of publication	3150 - 3163
a	7.2548 ± 0.0005 Å
b	9.0844 ± 0.0006 Å
c	9.5457 ± 0.0005 Å
α	99.864 ± 0.003°
β	99.082 ± 0.003°
γ	107.888 ± 0.003°
Cell volume	574.8 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0465
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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