Polymorphs of the antiviral drug ganciclovir.
Roque-Flores, Roxana L; Guzei, Ilia A.; Matos, Jivaldo do Rosario; Yu, Lian; Acta crystallographica. Section C, Structural chemistry 73 (2017) 1116–1120; doi:10.1107/S2053229617016059

data_2311964
_publ_section_title
;
 Polymorphs of the antiviral drug ganciclovir.
;
_journal_coeditor_code           QP3002
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1116
_journal_page_last               1120
_journal_paper_doi               10.1107/S2053229617016059
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C9 H13 N5 O4'
_chemical_formula_moiety         'C9 H13 N5 O4'
_chemical_formula_sum            'C9 H13 N5 O4'
_chemical_formula_weight         255.24
_chemical_name_systematic
2-Amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-6,9-dihydro-1<i>H</i>-purin-6-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2016.06.28 svn.r3296 for OlexSys, GUI svn.r5195)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.632(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6448(10)
_cell_length_b                   15.632(3)
_cell_length_c                   14.130(3)
_cell_measurement_reflns_used    5037
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.527
_cell_measurement_theta_min      2.885
_cell_volume                     1025.5(4)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and
<i>Gn</i> (Guzei (2013)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII area detector'
_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45424
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.547
_diffrn_reflns_theta_min         1.943
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  .99
_exptl_absorpt_correction_T_min  .54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         45424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+0.6622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                38287
_reflns_number_total             45424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qp3002sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311964
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              84813
_shelx_res_checksum              6026