Methyl 5-chloro-2-hydroxy-3-(4-methoxyphenyl)-4,6-dimethylbenzoate
Adeel, Muhammad; Ali, Irshad; Langer, Peter; Villinger, Alexander; Acta Crystallographica Section E 65 (2009) o2176–; doi:10.1107/S1600536809031614

data_2223179
_publ_section_title
;
 Methyl 5-chloro-2-hydroxy-3-(4-methoxyphenyl)-4,6-dimethylbenzoate
;
_journal_coeditor_code           PV2189
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2176
_journal_paper_doi               10.1107/S1600536809031614
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H17 Cl O4'
_chemical_formula_moiety         'C17 H17 Cl O4'
_chemical_formula_sum            'C17 H17 Cl O4'
_chemical_formula_weight         320.76
_chemical_melting_point          367
_chemical_name_systematic
;
Methyl 5-chloro-2-hydroxy-3-(4-methoxyphenyl)-4,6-dimethylbenzoate
;
_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                97.420(15)
_cell_angle_beta                 100.56(2)
_cell_angle_gamma                96.042(14)
_cell_formula_units_Z            2
_cell_length_a                   6.534(4)
_cell_length_b                   9.574(6)
_cell_length_c                   12.694(8)
_cell_measurement_reflns_used    7750
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.533
_cell_measurement_theta_min      6.383
_cell_volume                     767.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14947
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         4.40
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.8683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0402
_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^)+(0.073P)^2^+0.0592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                3091
_reflns_number_total             3964
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2189.cif
_cod_data_source_block           I
_cod_database_code               2223179
_cod_database_fobs_code          2223179