(2<i>E</i>)-1-(2,5-Dichloro-3-thienyl)-3-(6-methoxy-2-naphthyl)prop-2-en-1-one
Jasinski, Jerry P.; Pek, Albert E.; Chidan Kumar, C. S.; Yathirajan, H. S.; Mayekar, A. N; Acta Crystallographica Section E 66 (2010) o1717–; doi:10.1107/S1600536810022725

data_2226377
_publ_section_title
;
 (2<i>E</i>)-1-(2,5-Dichloro-3-thienyl)-3-(6-methoxy-2-naphthyl)prop-2-en-1-one
;
_journal_coeditor_code           CI5100
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1717
_journal_paper_doi               10.1107/S1600536810022725
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H12 Cl2 O2 S'
_chemical_formula_moiety         'C18 H12 Cl2 O2 S'
_chemical_formula_sum            'C18 H12 Cl2 O2 S'
_chemical_formula_weight         363.24
_chemical_name_systematic
;
(2<i>E</i>)-1-(2,5-Dichloro-3-thienyl)-3-(6-methoxy-2-naphthyl)prop-2-en-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3237(5)
_cell_length_b                   9.4919(6)
_cell_length_c                   22.4037(15)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.28
_cell_measurement_theta_min      2.33
_cell_volume                     1548.35(18)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17429
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.42
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.8112
_exptl_absorpt_correction_T_min  0.7482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.260
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+1.0425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                4373
_reflns_number_total             4780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5100.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226377
_cod_database_fobs_code          2226377