Crystallography Open Database

Information card for entry 1571086

Preview

Coordinates	1571086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 Br N2 O4
Calculated formula	C15 H11 Br N2 O4
SMILES	Brc1c(nccc1)N.o1c(=O)c(C(=O)O)cc2ccccc12
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	5.1722 ± 0.0004 Å
b	11.4102 ± 0.0009 Å
c	12.6516 ± 0.0011 Å
α	76.401 ± 0.004°
β	85.975 ± 0.004°
γ	80.371 ± 0.004°
Cell volume	715.12 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290341 (current)	2024-03-05	cif/ Updating files of 1571086, 1571087, 1571088, 1571089, 1571090 Original log message: Adding full bibliography for 1571086--1571090.cif.	1571086.cif
290032	2024-03-02	cif/ Adding structures of 1571086, 1571087, 1571088, 1571089, 1571090 via cif-deposit CGI script.	1571086.cif