3-[(<i>E</i>)-3-(2,4-Dichlorophenyl)prop-2-enoyl]-4-hydroxy-2<i>H</i>-chromen-2-one
Asad, Mohammad; Oo, Chuan-Wei; Osman, Hasnah; Quah, Ching Kheng; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o3022–o3023; doi:10.1107/S1600536810043837

data_2227581
_publ_section_title
;
 3-[(<i>E</i>)-3-(2,4-Dichlorophenyl)prop-2-enoyl]-4-hydroxy-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           HB5700
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3022
_journal_page_last               o3023
_journal_paper_doi               10.1107/S1600536810043837
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H10 Cl2 O4'
_chemical_formula_moiety         'C18 H10 Cl2 O4'
_chemical_formula_sum            'C18 H10 Cl2 O4'
_chemical_formula_weight         361.16
_chemical_name_systematic
;
3-[(<i>E</i>)-3-(2,4-Dichlorophenyl)prop-2-enoyl]-4-hydroxy-
2<i>H</i>-chromen-2-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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.6070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.5233(2)
_cell_length_b                   21.2099(9)
_cell_length_c                   15.6304(7)
_cell_measurement_reflns_used    9100
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.14
_cell_measurement_theta_min      2.32
_cell_volume                     1498.97(11)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO 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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25117
_diffrn_reflns_theta_full        35.25
_diffrn_reflns_theta_max         35.25
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.8574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         6698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0509P)^2^+0.2749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                5270
_reflns_number_total             6698
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5700.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227581
_cod_database_fobs_code          2227581