(2<i>E</i>)-1-(2,4-Dichlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
Butcher, Ray J.; Jasinski, Jerry P.; Mayekar, Anil N.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 63 (2007) o4059–o4060; doi:10.1107/S1600536807044303

data_2215332
_publ_contact_author_address
;
Department of Chemistry
Keene State College
229 Main Street
Keene
NH 03435-2001
USA
;
_publ_contact_author_email       jjasinski@keene.edu
_publ_contact_author_fax         '603 358-2987'
_publ_contact_author_name        'Jasinski, Jerry P.'
_publ_contact_author_phone       '603 358-2563'
_publ_section_title
;
 (2<i>E</i>)-1-(2,4-Dichlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           AT2394
_journal_date_accepted           2007-09-11
_journal_date_recd_electronic    2007-09-09
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4059
_journal_page_last               o4060
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807044303
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C18 H16 Cl2 O4'
_chemical_formula_sum            'C18 H16 Cl2 O4'
_chemical_formula_weight         367.21
_chemical_name_systematic
;
(2E)-1-(2,4-Dichlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.489(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5354(7)
_cell_length_b                   4.6157(2)
_cell_length_c                   23.1486(11)
_cell_measurement_reflns_used    3324
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.5067
_cell_measurement_theta_min      4.6176
_cell_volume                     1724.95(14)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14451
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.48
_diffrn_reflns_theta_min         4.63
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0519P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                2371
_reflns_number_total             5691
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2394.cif
_cod_data_source_block           I
_cod_original_cell_volume        1724.95(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215332
_cod_database_fobs_code          2215332