4-Chloro-1<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine
Dong, Su-Lan; Cheng, Xiaochun; Acta Crystallographica Section E 68 (2012) o2666–; doi:10.1107/S1600536812034095

data_2236638
_publ_section_title
;
 4-Chloro-1<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine
;
_journal_coeditor_code           SU2492
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2666
_journal_paper_doi               10.1107/S1600536812034095
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H4 Cl N3'
_chemical_formula_moiety         'C6 H4 Cl N3'
_chemical_formula_sum            'C6 H4 Cl N3'
_chemical_formula_weight         153.57
_chemical_name_systematic
;
4-Chloro-1<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.333(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8810(19)
_cell_length_b                   5.2783(9)
_cell_length_c                   12.751(2)
_cell_measurement_reflns_used    4634
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      60.432
_cell_measurement_theta_min      6.408
_cell_volume                     667.27(19)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo,1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3597
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.9178
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+0.6149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                1166
_reflns_number_total             1273
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2492.cif
_cod_data_source_block           I
_cod_original_cell_volume        667.3(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236638
_cod_database_fobs_code          2236638