Crystallography Open Database

Information card for entry 1571090

Preview

Coordinates	1571090.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 N4 O4
Calculated formula	C12 H10 N4 O4
SMILES	o1c2c(cccc2)cc(C(=O)O)c1=O.n1nc([nH]c1)N
Title of publication	Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica.
Authors of publication	Shahbaz, Muhammad; Farooq, Saba; Choudhary, M. Iqbal; Yousuf, Sammer
Journal of publication	IUCrJ
Year of publication	2024
Journal volume	11
Journal issue	2
Pages of publication	224 - 236
a	26.172 ± 0.003 Å
b	3.9741 ± 0.0004 Å
c	11.4267 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1188.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1295
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.152
Weighted residual factors for all reflections included in the refinement	0.1769
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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