Crystal structure of 2-butylsulfanyl-4,6-bis[(<i>E</i>)-4-(dimethylamino)styryl]pyrimidine
Song, Jingbao; Zhou, Qiang; Wang, Aijian; Acta Crystallographica Section E 71 (2015) o978–; doi:10.1107/S2056989015021441

data_2241335
_publ_section_title
;
 Crystal structure of
 2-butylsulfanyl-4,6-bis[(<i>E</i>)-4-(dimethylamino)styryl]pyrimidine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o978
_journal_paper_doi               10.1107/S2056989015021441
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C28 H34 N4 S'
_chemical_formula_moiety         'C28 H34 N4 S'
_chemical_formula_sum            'C28 H34 N4 S'
_chemical_formula_weight         458.65
_chemical_name_systematic
;
2-Butylsulfanyl-4,6-bis[(<i>E</i>)-4-(dimethylamino)styryl]pyrimidine
;
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.31(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4425(15)
_cell_length_b                   12.583(3)
_cell_length_c                   27.448(6)
_cell_measurement_reflns_used    8318
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6457
_cell_measurement_theta_min      3.8495
_cell_volume                     2536.6(10)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type
;
Rigaku Saturn724+ CCD
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            12427
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.028
_diffrn_reflns_theta_min         3.948
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear; Rigaku, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0542P)^2^+0.4771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                4371
_reflns_number_total             4822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7541sup1.cif
_cod_data_source_block           I
_cod_database_code               2241335
_cod_database_fobs_code          2241335
_shelx_hkl_checksum              93330
_shelx_res_checksum              35805