Crystallography Open Database

Information card for entry 7224164

Preview

Coordinates	7224164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N3 O5
Calculated formula	C16 H17 N3 O5
SMILES	C(=O)(O)c1c(O)ccc(O)c1.C(=O)(NN=C(C)C)c1ccncc1
Title of publication	The hierarchies of hydrogen bonds in salts/cocrystals of isoniazid and its Schiff base ‒ a case study
Authors of publication	Oruganti, Madhavi; Khade, Pavan; Das, Uttam Kumar; Trivedi, Darshak R.
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	19
Pages of publication	15868
a	15.2726 ± 0.0007 Å
b	11.581 ± 0.0005 Å
c	9.1189 ± 0.0004 Å
α	90°
β	95.023 ± 0.001°
γ	90°
Cell volume	1606.68 ± 0.12 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0589
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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