Crystal structure of (<i>E</i>)-2-(4-methoxystyryl)-2,3-dihydro-1<i>H</i>-perimidine acetonitrile monosolvate
Manimekalai, A.; Vijayalakshmi, N.; Selvanayagam, S.; Acta Crystallographica Section E 70 (2014) o959–; doi:10.1107/S1600536814017000

data_2239859
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-2-(4-methoxystyryl)-2,3-dihydro-1<i>H</i>-perimidine
 acetonitrile monosolvate
;
_journal_coeditor_code           SU2762
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o959
_journal_paper_doi               10.1107/S1600536814017000
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C20 H18 N2 O, C2 H3 N'
_chemical_formula_moiety         'C20 H18 N2 O, C2 H3 N'
_chemical_formula_sum            'C22 H21 N3 O'
_chemical_formula_weight         343.42
_chemical_name_systematic
;
(<i>E</i>)-2-(4-Methoxystyryl)-2,3-dihydro-1<i>H</i>-perimidine
acetonitrile monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                79.513(7)
_cell_angle_beta                 83.861(7)
_cell_angle_gamma                77.076(7)
_cell_formula_units_Z            2
_cell_length_a                   7.8128(7)
_cell_length_b                   8.4641(7)
_cell_length_c                   14.7427(14)
_cell_measurement_reflns_used    2420
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      3.8
_cell_volume                     932.11(15)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2008)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Oxford Diffraction Gemini/EOS CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5843
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.953
_diffrn_reflns_theta_min         3.056
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.197
_refine_ls_extinction_coef       0.038(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0768P)^2^+0.0999P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                2940
_reflns_number_total             3569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su2762sup1.cif
_cod_data_source_block           I
_cod_database_code               2239859
_cod_database_fobs_code          2239859
_shelx_estimated_absorpt_t_min   0.840
_shelx_estimated_absorpt_t_max   0.894
_shelx_hkl_checksum              1890
_shelx_res_checksum              3845
_shelxl_version_number           20.13