Crystallography Open Database

Information card for entry 7230545

Preview

Coordinates	7230545.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	lamivudine hydrogen sulfate
Formula	C8 H13 N3 O7 S2
Calculated formula	C8 H13 N3 O7 S2
Title of publication	Why lamivudine assembles into double-stranded helices in crystals: salt heterosynthon versus base-pairing homosynthon
Authors of publication	da Silva, Cameron Capeletti; Valdo, Ana K.; do Nascimento Neto, José Antônio; Ribeiro, Leandro; Sarotti, Ariel M.; Martins, Felipe Terra
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	22
Pages of publication	3049
a	6.756 ± 0.002 Å
b	10.726 ± 0.003 Å
c	23.809 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1725.3 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1028
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.2231
Weighted residual factors for all reflections included in the refinement	0.2463
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228898 (current)	2019-11-17	cif/ Updating files of 7230543, 7230544, 7230545, 7230546, 7230547 Original log message: Adding full bibliography for 7230543--7230547.cif.	7230545.cif
207438	2018-04-23	cif/ Adding structures of 7230543, 7230544, 7230545, 7230546, 7230547 via cif-deposit CGI script.	7230545.cif