Methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
Nawaz, Hamid; Khawar Rauf, M.; Fuma, Yasuhiro; Ebihara, Masahiro; Badshah, Amin; Acta Crystallographica Section E 63 (2007) o1228–o1229; doi:10.1107/S1600536807005065

data_2212586
_publ_section_title
;
 Methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
;
_journal_coeditor_code           HG2174
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1228
_journal_page_last               o1229
_journal_paper_doi               10.1107/S1600536807005065
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H13 Cl2 N O2'
_chemical_formula_moiety         'C15 H13 Cl2 N O2'
_chemical_formula_sum            'C15 H13 Cl2 N O2'
_chemical_formula_weight         310.18
_chemical_melting_point          375
_chemical_name_systematic
;
Methyl 2-[2-(2,6-dichloroanilino)phenyl]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'
_cell_angle_alpha                113.452(5)
_cell_angle_beta                 103.329(4)
_cell_angle_gamma                104.124(5)
_cell_formula_units_Z            2
_cell_length_a                   8.542(6)
_cell_length_b                   9.376(7)
_cell_length_c                   10.503(8)
_cell_measurement_reflns_used    2161
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     695.8(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection
'CrystalClear (Molecular Structure Corporation, 2001)'
_computing_data_reduction        'TEXSAN (Rigaku/MSC, 2004)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9918
_diffrn_measured_fraction_theta_max 0.9918
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5631
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3164
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.0024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.05[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             3164
_reflns_threshold_expression     F^2^>2\s(F^2^)
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