(<i>R</i>)-Prop-2-ynyl 2-[4-(5-chloro-3-fluoropyridin-2-yloxy)phenoxy]propanoate
Liu, Xiao-Geng; Jia, Hong-Sheng; Chen, You-Sheng; Ma, Hong-Fei; Acta Crystallographica Section E 63 (2007) o2860–; doi:10.1107/S1600536807021319

data_2213829
_publ_section_title
;
 (<i>R</i>)-Prop-2-ynyl
 2-[4-(5-chloro-3-fluoropyridin-2-yloxy)phenoxy]propanoate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2860
_journal_paper_doi               10.1107/S1600536807021319
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H13 Cl F N O4'
_chemical_formula_moiety         'C17 H13 Cl F N O4'
_chemical_formula_sum            'C17 H13 Cl F N O4'
_chemical_formula_weight         349.73
_chemical_name_systematic
;
(R)-Prop-2-ynyl 2-(4-(5-chloro-3-fluoropyridin-2-yloxy)phenoxy)propanoate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.867(3)
_cell_length_b                   8.1682(11)
_cell_length_c                   10.9666(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     3385.9(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3550
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.9046
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.212
_refine_ls_abs_structure_details 'Flack (1983), with 57 Friedel pairs'
_refine_ls_abs_structure_Flack   0.28(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0600
_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^)+(0.08P)^2^+2P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                2149
_reflns_number_total             3550
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2242.cif
_cod_data_source_block           I
_cod_original_cell_volume        3385.8(7)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2213829
_cod_database_fobs_code          2213829