4-(4-Cyano-2-fluorophenoxy)phenyl 4-methylbenzenesulfonate
Luo, Shuping; Zhang, Jixu; Wang, Jianfeng; Li, Bailin; Acta Crystallographica Section E 65 (2009) o2011–; doi:10.1107/S1600536809029201

data_2222664
_publ_section_title
;
 4-(4-Cyano-2-fluorophenoxy)phenyl 4-methylbenzenesulfonate
;
_journal_coeditor_code           DN2473
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2011
_journal_paper_doi               10.1107/S1600536809029201
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H14 F N O4 S'
_chemical_formula_moiety         'C20 H14 F N O4 S'
_chemical_formula_sum            'C20 H14 F N O4 S'
_chemical_formula_weight         383.39
_chemical_name_systematic
;
4-(4-Cyano-2-fluorophenoxy)phenyl 4-methylbenzenesulfonate
;
_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                89.5250(15)
_cell_angle_beta                 77.8080(12)
_cell_angle_gamma                81.9370(15)
_cell_formula_units_Z            2
_cell_length_a                   7.5504(4)
_cell_length_b                   9.9558(6)
_cell_length_c                   12.5862(6)
_cell_measurement_reflns_used    5883
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     915.40(9)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC, 2004), and Larson (1970)'
_computing_molecular_graphics
'ORTEP-3 for windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9012
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             396.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       59E1(3)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4114
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0006Fo^2^ + 2\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                2386
_reflns_number_total             4114
_reflns_threshold_expression     F^2^>2\s(F^2^)
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_cod_data_source_block           I
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_cod_database_fobs_code          2222664