Crystallography Open Database

Information card for entry 7119737

7119736 << 7119737 >> 7119738

Preview

Coordinates	7119737.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PROBENECID_PYRIDINE
Formula	C18 H24 N2 O4 S
Calculated formula	C18 H24 N2 O4 S
SMILES	OC(=O)c1ccc(cc1)S(=O)(=O)N(CCC)CCC.n1ccccc1
Title of publication	Symmetry assisted tuning of bending and brittle multi-component forms of probenecid.
Authors of publication	Rao Khandavilli, U. B.; Bhogala, Balakrishna R.; Maguire, Anita R.; Lawrence, Simon E.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	23
Pages of publication	3381 - 3384
a	7.4241 ± 0.0008 Å
b	6.9988 ± 0.0008 Å
c	37.621 ± 0.004 Å
α	90°
β	94.21 ± 0.004°
γ	90°
Cell volume	1949.5 ± 0.4 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
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	0.1119
Residual factor for significantly intense reflections	0.0876
Weighted residual factors for significantly intense reflections	0.2346
Weighted residual factors for all reflections included in the refinement	0.2566
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
194978 (current)	2017-04-05	cif/ Updating files of 7119734, 7119735, 7119736, 7119737 Original log message: Adding full bibliography for 7119734--7119737.cif.	7119737.cif
193013	2017-03-04	cif/ Adding structures of 7119734, 7119735, 7119736, 7119737 via cif-deposit CGI script.	7119737.cif