7-(Carboxymethyl)-6-chloropurine Ethyl Ester
Sood, Geeta; Schwalbe, Carl H.; Fraser, William; Acta Crystallographica Section C 54 (1998) 1316–1318; doi:10.1107/S010827019800345X

data_2007625
_publ_section_title
;
 7-(Carboxymethyl)-6-chloropurine Ethyl Ester
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1316
_journal_page_last               1318
_journal_paper_doi               10.1107/S010827019800345X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C9 H9 Cl N4 O2'
_chemical_formula_moiety         'C9 H9 Cl N4 O2'
_chemical_formula_structural     'C9 H9 Cl N4 O2'
_chemical_formula_sum            'C9 H9 Cl N4 O2'
_chemical_formula_weight         240.65
_chemical_melting_point          381.5(15)
_chemical_name_systematic
;
6-Chloro-7-(carboxymethyl)purine Ethyl Ester
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.006(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7244(6)
_cell_length_b                   9.9912(14)
_cell_length_c                   13.820(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.7
_cell_measurement_theta_min      22.1
_cell_volume                     1066.4(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CADABS (Gould & Smith, 1986)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN84 (Main et al., 1984)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3928
_diffrn_reflns_theta_max         66.94
_diffrn_reflns_theta_min         5.46
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.134
_exptl_absorpt_correction_T_max  0.534
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   'empirical via \y scans, North et al. (1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.256
_refine_ls_extinction_coef       0.0068(4)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_obs          .034
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0286P)^2^+0.2806P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.082
_refine_ls_wR_factor_obs         .079
_reflns_number_observed          1733
_reflns_number_total             1898
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ha1208.cif
_cod_data_source_block           ha1208
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '380-383 K' was changed to
'381.5(15)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '380-383 K' was changed to
'381.5(15)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0286P)^2^+0.2806P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0286P)^2^+0.2806P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007625