9-(Carboxymethyl)-6-chloropurine Ethyl Ester
Sood, Geeta; Schwalbe, Carl H.; Fraser, William; Acta Crystallographica Section C 54 (1998) 1907–1909; doi:10.1107/S0108270198012360

data_2007906
_publ_section_title
;
 9-(Carboxymethyl)-6-chloropurine Ethyl Ester
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1907
_journal_page_last               1909
_journal_paper_doi               10.1107/S0108270198012360
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     '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          .367E-305
_chemical_name_common
;
 Methyl 6-Chloro-9-purine-9-acetate
;
_chemical_name_systematic
;
ethyl 6-chloropurine-9-acetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                105.01(2)
_cell_angle_beta                 93.85(2)
_cell_angle_gamma                105.00(2)
_cell_formula_units_Z            4
_cell_length_a                   5.872(2)
_cell_length_b                   10.529(2)
_cell_length_c                   19.096(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.2
_cell_measurement_theta_min      19.7
_cell_volume                     1090.0(5)
_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 CAD-4'
_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  0.077
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3890
_diffrn_reflns_theta_max         67.92
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.066
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type
;
empirical via \y scans (North et al., 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.627
_refine_ls_extinction_coef       0.0075(16)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.099
_refine_ls_goodness_of_fit_obs   1.148
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.148
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_obs          0.078
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1616P)^2^+0.5288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.234
_refine_ls_wR_factor_obs         0.226
_reflns_number_observed          3245
_reflns_number_total             3826
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1279.cif
_cod_data_source_block           gsa5204
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1616P)^2^+0.5288P] 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^)+(0.1616P)^2^+0.5288P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1090.1(5)
_cod_database_code               2007906