The crystal structure of 3-chloro-2-(4-methylphenyl)-2<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline
Sowmya, Haliwana B. V.; Suresha Kumara, Tholappanavara H.; Jasinski, Jerry P.; Millikan, Sean P.; Yathirajan, Hemmige S.; Glidewell, Christopher; Acta Crystallographica Section E 71 (2015) 567–570; doi:10.1107/S205698901500818X

data_2240673
_publ_section_title
;
 The crystal structure of
 3-chloro-2-(4-methylphenyl)-2<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline
;
_journal_coeditor_code           SJ5454
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              567
_journal_page_last               570
_journal_paper_doi               10.1107/S205698901500818X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H12 Cl N3'
_chemical_formula_moiety         'C17 H12 Cl N3'
_chemical_formula_sum            'C17 H12 Cl N3'
_chemical_formula_weight         293.75
_chemical_name_systematic
;
3-Chloro-2-(4-methylphenyl)-2<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 102.780(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2194(4)
_cell_length_b                   13.4661(5)
_cell_length_c                   10.4600(4)
_cell_measurement_reflns_used    2738
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.557
_cell_measurement_theta_min      4.436
_cell_volume                     1403.80(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis RED (Agilent, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8443
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.557
_diffrn_reflns_theta_min         4.436
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.364
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0702P)^2^+0.2814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2479
_reflns_number_total             2738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5454sup1.cif
_cod_data_source_block           I
_cod_database_code               2240673
_cod_database_fobs_code          2240673
_shelx_estimated_absorpt_t_min   0.437
_shelx_estimated_absorpt_t_max   0.765
_shelx_hkl_checksum              39810
_shelx_res_checksum              96109
_shelxl_version_number           2.014