The crystal structure of 1-(4-(2-chloroethoxy)phenyl)ethanone
Li, Meng; Bai, XueFeng; Hou, YanJun; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 407–408; doi:10.1515/ncrs-2015-0041

data_8106889
_publ_section_title
;
 The crystal structure of 1-(4-(2-chloroethoxy)phenyl)ethanone
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              407
_journal_page_last               408
_journal_paper_doi               10.1515/ncrs-2015-0041
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C10 H11 Cl O2'
_chemical_formula_sum            'C10 H11 Cl O2'
_chemical_formula_weight         198.64
_chemical_name_systematic
; 
1-(4-(2-chloroethoxy)phenyl)ethanone
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                107.4340(10)
_cell_angle_beta                 106.3070(10)
_cell_angle_gamma                101.9710(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8485(8)
_cell_length_b                   8.0420(8)
_cell_length_c                   8.8701(9)
_cell_measurement_reflns_used    2799
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.2786
_cell_measurement_theta_min      2.5878
_cell_volume                     485.98(9)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  '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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4442
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.9194
_exptl_absorpt_correction_T_min  0.9069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.179(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0584P)^2^+0.2243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                2037
_reflns_number_total             2339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0041_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        485.97(8)
_cod_database_code               8106889