10-(4-Chlorophenyl)-7-methyl-5,6-dihydrobenzo[<i>h</i>]pyrazolo[5,1-<i>b</i>]quinazoline and 2-(4-chlorophenyl)-5-methyl-6,7-dihydrobenzo[<i>h</i>]pyrazolo[1,5-<i>a</i>]quinazoline: isomeric molecules linked into hydrogen-bonded dimers or π-stacked chains
Low, John N.; Cobo, Justo; Quiroga, Jaime; Portilla, Jaime; Glidewell, Christopher; Acta Crystallographica Section C 60 (2004) o604–o607; doi:10.1107/S0108270104015616

data_2014242
_publ_section_title
;10-(4-Chlorophenyl)-7-methyl-5,6-dihydrobenzo[<i>h</i>]pyrazolo[5,1-<i>b</i>]quinazoline
 and
 2-(4-chlorophenyl)-5-methyl-6,7-dihydrobenzo[<i>h</i>]pyrazolo[1,5-<i>a</i>]quinazoline:
 isomeric molecules linked into hydrogen-bonded dimers or \p-stacked chains
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o604
_journal_page_last               o607
_journal_paper_doi               10.1107/S0108270104015616
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C21 H16 Cl N3'
_chemical_formula_moiety         'C21 H16 Cl N3'
_chemical_formula_sum            'C21 H16 Cl N3'
_chemical_formula_weight         345.82
_chemical_name_systematic
;
2-(4-Chlorophenyl)-5-methyl-6,7-dihydrobenzo[e]pyrazolo[2,3-b]quinazoline
;
_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
_cell_angle_alpha                111.492(2)
_cell_angle_beta                 101.406(3)
_cell_angle_gamma                97.981(3)
_cell_formula_units_Z            4
_cell_length_a                   7.0098(3)
_cell_length_b                   15.0306(7)
_cell_length_c                   17.0060(8)
_cell_measurement_reflns_used    7321
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.98
_cell_volume                     1589.81(13)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35785
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.1965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                4073
_reflns_number_total             7321
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1742.cif
_cod_data_source_block           II
_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 
;
_cod_database_code               2014242
_cod_database_fobs_code          2014242