Crystallography Open Database

Information card for entry 7230547

Preview

Coordinates	7230547.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	lamivudine duplex VI
Formula	C36 H48 Cl6 N12 O17 S4
Calculated formula	C36 H48 Cl6 N12 O17 S4
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	14.838 ± 0.001 Å
b	14.838 ± 0.001 Å
c	42.003 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	8008.7 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.2581
Residual factor for significantly intense reflections	0.1421
Weighted residual factors for significantly intense reflections	0.3309
Weighted residual factors for all reflections included in the refinement	0.4163
Goodness-of-fit parameter for all reflections included in the refinement	1.243
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
228898 (current)	2019-11-17	cif/ Updating files of 7230543, 7230544, 7230545, 7230546, 7230547 Original log message: Adding full bibliography for 7230543--7230547.cif.	7230547.cif
207438	2018-04-23	cif/ Adding structures of 7230543, 7230544, 7230545, 7230546, 7230547 via cif-deposit CGI script.	7230547.cif