3-(2-Chloro-3-hydroxy-4-methoxyphenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
Patel, U. H.; Gandhi, S. A.; Barot, V. M.; Patel, M. C.; Acta Crystallographica Section E 68 (2012) o2926–o2927; doi:10.1107/S1600536812038275

data_2236755
_publ_section_title
;
 3-(2-Chloro-3-hydroxy-4-methoxyphenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
;
_journal_coeditor_code           ZJ2087
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2926
_journal_page_last               o2927
_journal_paper_doi               10.1107/S1600536812038275
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H19 Cl O5'
_chemical_formula_moiety         'C19 H19 Cl O5'
_chemical_formula_sum            'C19 H19 Cl O5'
_chemical_formula_weight         362.79
_chemical_melting_point          383
_chemical_name_systematic
;
3-(2-Chloro-3-hydroxy-4-methoxyphenyl)-1-(4,5-dimethoxy-2-
methylphenyl)prop-2-en-1-one
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.2134(4)
_cell_length_b                   10.2802(2)
_cell_length_c                   24.2786(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3547.51(16)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34815
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+1.2812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                2399
_reflns_number_total             3135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zj2087.cif
_cod_data_source_block           I
_cod_database_code               2236755
_cod_database_fobs_code          2236755