Crystal structures and biological activity of 1,1,4-triphenyl-substituted 1,3-enyne compounds
Pineda, Leslie W.; Arias, María Laura; Cabezas, Jorge A.; Acta Crystallographica Section C 76 (2020) 87–92; doi:10.1107/S2053229619016127

data_2021850
_publ_section_title
;
 Crystal structures and biological activity of 1,1,4-triphenyl-substituted
 1,3-enyne compounds
;
_journal_coeditor_code           QS3087
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              87
_journal_page_last               92
_journal_paper_doi               10.1107/S2053229619016127
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C23 H18'
_chemical_formula_moiety         'C23 H18'
_chemical_formula_sum            'C23 H18'
_chemical_formula_weight         294.37
_chemical_name_systematic
;
4-(2-Methylphenyl)-1,1-diphenylbut-1-en-3-yne
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.9350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3054(3)
_cell_length_b                   5.83540(10)
_cell_length_c                   19.0365(4)
_cell_measurement_reflns_used    5897
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.1862
_cell_measurement_theta_min      3.8353
_cell_volume                     1588.91(5)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
shelXle (H\"ubschle <i>et al.</i>,  2011)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21068
_diffrn_reflns_theta_full        68.31
_diffrn_reflns_theta_max         68.31
_diffrn_reflns_theta_min         3.83
_diffrn_source                   'Incoatec Microsource'
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0568P)^2^+0.3848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                2201
_reflns_number_total             2897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3087sup1.cif
_cod_data_source_block           JCP_06S
_cod_depositor_comments
'Adding full bibliography for 2021848--2021850.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2021850
_cod_database_fobs_code          2021850
_shelx_hkl_checksum              3897
_shelx_res_checksum              92017