Reinvestigation of tricyclic acyclovir: characterization of a `proton-wire' model
Meepripruk, Montha; Haller, Kenneth J.; Acta Crystallographica Section C 69 (2013) 1077–1080; doi:10.1107/S0108270113021082

data_2019141
_publ_section_title
;
 Reinvestigation of tricyclic acyclovir: characterization of a
 `proton-wire' model
;
_journal_coeditor_code           SF3206
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1077
_journal_page_last               1080
_journal_paper_doi               10.1107/S0108270113021082
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C11 H13 N5 O3 , 2H2 O'
_chemical_formula_moiety         'C11 H13 N5 O3, 2(H2 O)'
_chemical_formula_sum            'C11 H17 N5 O5'
_chemical_formula_weight         299.30
_chemical_name_common            'tricyclic acyclovir'
_chemical_name_systematic
3-[(2-Hydroxyethoxy)methyl]-6-methyl-6<i>H</i>-imidazol[1,2-<i>a</i>]purin-9(5<i>H</i>)-one
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                75.44(2)
_cell_angle_beta                 76.65(2)
_cell_angle_gamma                86.44(2)
_cell_formula_units_Z            4
_cell_length_a                   8.4500(10)
_cell_length_b                   11.665(2)
_cell_length_c                   14.930(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      5
_cell_volume                     1385.9(4)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf--Nonius, 1985)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6873
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       equant
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.208
_refine_ls_extinction_coef       0.0009(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6873
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.0618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                3922
_reflns_number_total             6873
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3206.cif
_cod_data_source_block           I
_cod_database_code               2019141
_cod_database_fobs_code          2019141