5-(4-Chlorophenyl)-7-(4-methylphenyl)-4-(pyrrolidin-1-yl)-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine
Patel, Urmila H.; Modh, Rajesh D.; Shah, Dhaval A.; Acta Crystallographica Section E 69 (2013) o1286–o1287; doi:10.1107/S1600536813019168

data_2238344
_publ_section_title
;
 5-(4-Chlorophenyl)-7-(4-methylphenyl)-4-(pyrrolidin-1-yl)-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine
;
_journal_coeditor_code           GG2114
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1286
_journal_page_last               o1287
_journal_paper_doi               10.1107/S1600536813019168
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C23 H21 Cl N4'
_chemical_formula_moiety         'C23 H21 Cl N4'
_chemical_formula_sum            'C23 H21 Cl N4'
_chemical_formula_weight         388.72
_chemical_melting_point          433
_chemical_name_systematic
5-(4-Chlorophenyl)-7-(4-methylphenyl)-4-(pyrrolidin-1-yl)-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                69.210(17)
_cell_angle_beta                 75.653(16)
_cell_angle_gamma                76.52(3)
_cell_formula_units_Z            4
_cell_length_a                   8.967(3)
_cell_length_b                   15.367(5)
_cell_length_c                   15.960(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     1966.2(10)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
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_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  1
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_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            White
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_exptl_crystal_density_method    'floatation method'
_exptl_crystal_description       needle
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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