Crystallography Open Database

Information card for entry 7247127

Preview

Coordinates	7247127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N3 O7
Calculated formula	C20 H19 N3 O7
SMILES	O(C(=O)c1ccccc1)CCn1c(N(=O)=O)cnc1C.O=C(O)c1c(O)cccc1
Title of publication	Polymorphism in cocrystals of metronidazole benzoate
Authors of publication	Saraiva Costa, Wendell; Santiago de Oliveira, Yara; Ayala, Alejandro Pedro
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	33
Pages of publication	4716 - 4728
a	10.645 ± 0.003 Å
b	21.957 ± 0.008 Å
c	8.674 ± 0.003 Å
α	90°
β	91.131 ± 0.011°
γ	90°
Cell volume	2027 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	295.85 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	0.1677
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286105 (current)	2023-09-05	cif/ Updating files of 7247127, 7247128 Original log message: Adding full bibliography for 7247127--7247128.cif.	7247127.cif
285429	2023-08-03	cif/ Adding structures of 7247127, 7247128 via cif-deposit CGI script.	7247127.cif