6-Chloro-9-(2-nitrophenylsulfonyl)-9<i>H</i>-purine
Wang, Ning-Yu; Deng, Mei; Xia, Yong; Yu, Luo-Ting; Acta Crystallographica Section E 67 (2011) o687–; doi:10.1107/S1600536811003102

data_2229520
_publ_section_title
;
 6-Chloro-9-(2-nitrophenylsulfonyl)-9<i>H</i>-purine
;
_journal_coeditor_code           SU2246
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o687
_journal_paper_doi               10.1107/S1600536811003102
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'C11 H6 Cl N5 O4 S'
_chemical_formula_sum            'C11 H6 Cl N5 O4 S'
_chemical_formula_weight         339.72
_chemical_name_systematic
;
6-Chloro-9-(2-nitrophenylsulfonyl)-9<i>H</i>-purine
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.692(3)
_cell_angle_beta                 97.136(3)
_cell_angle_gamma                93.995(3)
_cell_formula_units_Z            4
_cell_length_a                   10.0055(3)
_cell_length_b                   10.6931(5)
_cell_length_c                   12.5378(5)
_cell_measurement_reflns_used    5646
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1341
_cell_measurement_theta_min      3.0875
_cell_volume                     1324.17(9)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10984
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.99195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.4744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                4389
_reflns_number_total             5403
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2246.cif
_cod_data_source_block           I
_cod_original_cell_volume        1324.16(9)
_cod_database_code               2229520
_cod_database_fobs_code          2229520