Crystal Structure of Ganciclovir
KAWAMURA, Tomoko; HIRAYAMA, Noriaki; X-ray Structure Analysis Online 25 (2009) 51–; doi:10.2116/xraystruct.25.51

data_1551806
_publ_section_title
;
 Crystal Structure of Ganciclovir
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              51
_journal_paper_doi               10.2116/xraystruct.25.51
_journal_volume                  25
_journal_year                    2009
_chemical_formula_moiety         'C9 H13 N5 O4 '
_chemical_formula_sum            'C9 H13 N5 O4'
_chemical_formula_weight         255.23
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.11(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   4.3803(15)
_cell_length_b                   10.909(4)
_cell_length_c                   11.601(4)
_cell_measurement_reflns_used    3118
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      68.0
_cell_measurement_theta_min      3.9
_cell_volume                     547.4(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4252
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         68.09
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             268.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1712
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                489
_reflns_number_total             1713
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            25_51_1.cif
_cod_data_source_block           '_ganciclovir'
_cod_original_cell_volume        547.3(3)
_cod_original_formula_sum        'C9 H13 N5 O4 '
_cod_database_code               1551806