3-[(<i>E</i>)-(3-<i>tert</i>-Butyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)iminomethyl]quinolin-2(1<i>H</i>)-one: chains built by π-stacking of hydrogen-bonded <i>R</i>~2~^2^(8) dimers
Castillo, Juan C.; Abonía, Rodrigo; Hursthouse, Michael B.; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 65 (2009) o495–o497; doi:10.1107/S0108270109033861

data_2017360
_publ_section_title
;3-[(<i>E</i>)-(3-<i>tert</i>-Butyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)iminomethyl]quinolin-2(1<i>H</i>)-one:
 chains built by \p-stacking of hydrogen-bonded <i>R</i>~2~^2^(8) dimers
;
_journal_coeditor_code           SK3342
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o495
_journal_page_last               o497
_journal_paper_doi               10.1107/S0108270109033861
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C23 H22 N4 O'
_chemical_formula_moiety         'C23 H22 N4 O'
_chemical_formula_sum            'C23 H22 N4 O'
_chemical_formula_weight         370.45
_chemical_name_systematic
;
3-[(<i>E</i>)-(3-<i>tert</i>-Butyl-1-phenyl-1<i>H</i>-pyrazol-5-
yl)iminomethyl]quinolin-2(1<i>H</i>)-one
;
_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                105.972(2)
_cell_angle_beta                 91.253(3)
_cell_angle_gamma                98.539(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3601(2)
_cell_length_b                   11.2750(5)
_cell_length_c                   13.8028(5)
_cell_measurement_reflns_used    4310
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      3.08
_cell_volume                     938.99(6)
_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000) and DENZO (Otwinowski &
Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096 x 4096 pixels/ 62 x 62 mm'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Bruker Nonius APEXII CCD camera on \k goniostat'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19114
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0870P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                2929
_reflns_number_total             4310
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3342.cif
_cod_data_source_block           I
_cod_database_code               2017360
_cod_database_fobs_code          2017360