1-[4-(2-Chloroethoxy)-2-hydroxyphenyl]ethanone
Wang, Li; Jiao, Shuo; Shi, Peng; Wei, Ge-Hong; Acta Crystallographica Section E 67 (2011) o461–; doi:10.1107/S1600536810054632

data_2229123
_publ_section_title
;
 1-[4-(2-Chloroethoxy)-2-hydroxyphenyl]ethanone
;
_journal_coeditor_code           JH2251
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o461
_journal_paper_doi               10.1107/S1600536810054632
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H11 Cl O3'
_chemical_formula_moiety         'C10 H11 Cl O3'
_chemical_formula_sum            'C10 H11 Cl O3'
_chemical_formula_weight         214.64
_chemical_melting_point_gt       375
_chemical_melting_point_lt       376
_chemical_name_systematic
;
1-[4-(2-Chloroethoxy)-2-hydroxyphenyl]ethanone
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9970(7)
_cell_length_b                   5.3258(4)
_cell_length_c                   20.6307(17)
_cell_measurement_reflns_used    1122
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.682
_cell_measurement_theta_min      3.826
_cell_volume                     988.55(13)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4434
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.9309
_exptl_absorpt_correction_T_min  0.8684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orthorhombic
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.213
_refine_ls_abs_structure_details 'Flack (1983), <b>758 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.10(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1664
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0604P)^2^+0.0181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                1121
_reflns_number_total             1664
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2251.cif
_cod_data_source_block           I
_cod_database_code               2229123
_cod_database_fobs_code          2229123