(2E,2′E)-1,1′-([1,1′-Biphenyl]-4,4′-diyl)bis[3-(dimethylamino)prop-2-en-1-one]
Minagawa, Tomohiro; Sadakiyo, Masaaki; IUCrData 9 (2024) x240358–; doi:10.1107/S2414314624003584

data_1571498
_publ_section_title
;
 (2E,2&#x2032;E)-1,1&#x2032;-([1,1&#x2032;-Biphenyl]-4,4&#x2032;-diyl)bis[3-(dimethylamino)prop-2-en-1-one]
;
_journal_coeditor_code           BX4027
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x240358
_journal_paper_doi               10.1107/S2414314624003584
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C22 H24 N2 O2'
_chemical_formula_moiety         'C22 H24 N2 O2'
_chemical_formula_sum            'C22 H24 N2 O2'
_chemical_formula_weight         348.43
_chemical_name_systematic
(2<i>E</i>,2'<i>E</i>)-1,1'-([1,1'-Biphenyl]-4,4'-diyl)bis[3-(dimethylamino)prop-2-en-1-one]
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 105.287(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8620(10)
_cell_length_b                   6.0503(4)
_cell_length_c                   19.0640(12)
_cell_measurement_reflns_used    2411
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.98
_cell_volume                     1764.8(2)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2021)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2014)
;
_computing_publication_material
;
<i>Yadokari-XG</i> (Kabuto et al., 2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR-2019 (Burla et al., 2015)
;
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device_type  'Bruker PHOTON II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21542
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         31.288
_diffrn_reflns_theta_min         1.943
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0561P)^2^+0.8647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                3539
_reflns_number_total             4738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bx4027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571498
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              76277
_shelx_res_checksum              9813