Methyl 2-{4-chloro-2-[5-chloro-2-(2-methoxy-2-oxoethoxy)benzyl]phenoxy}acetate
Pojarová, Michaela; Dušek, Michal; Sedláková, Zdeňka; Makrlík, Emanuel; Acta Crystallographica Section E 68 (2012) o2066–; doi:10.1107/S160053681202555X

data_2235656
_publ_section_title
;
 Methyl
 2-{4-chloro-2-[5-chloro-2-(2-methoxy-2-oxoethoxy)benzyl]phenoxy}acetate
;
_journal_coeditor_code           VM2175
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2066
_journal_paper_doi               10.1107/S160053681202555X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H18 Cl2 O6'
_chemical_formula_moiety         'C19 H18 Cl2 O6'
_chemical_formula_sum            'C19 H18 Cl2 O6'
_chemical_formula_weight         413.23
_chemical_name_systematic
;
Methyl 2-{4-chloro-2-[5-chloro-2-(2-methoxy-2-oxoethoxy)benzyl]phenoxy}acetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.384(6)
_cell_angle_beta                 100.716(6)
_cell_angle_gamma                94.365(6)
_cell_formula_units_Z            2
_cell_length_a                   7.4727(6)
_cell_length_b                   10.4704(8)
_cell_length_c                   12.2796(8)
_cell_measurement_reflns_used    5088
_cell_measurement_temperature    119.9
_cell_measurement_theta_max      66.7814
_cell_measurement_theta_min      3.6612
_cell_volume                     941.08(12)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'Crysalis PRO (Agilent, 2010)'
_computing_molecular_graphics
'Mercury (Macrae <i>et al.</i>, 2006) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      119.9
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8465
_diffrn_reflns_theta_full        66.89
_diffrn_reflns_theta_max         66.89
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    3.405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.4480
_exptl_crystal_size_mid          0.0888
_exptl_crystal_size_min          0.0347
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.639
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1840P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2393
_reflns_number_gt                2606
_reflns_number_total             3319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            vm2175.cif
_cod_data_source_block           I
_cod_database_code               2235656
_cod_database_fobs_code          2235656