4-<i>tert</i>-Butyl-γ-chlorobutyrophenone
Anilkumar, H. G.; Vijay, T.; Yathirajan, H. S.; Narasimhamurthy, T.; Rathore, R. S.; Acta Crystallographica Section E 61 (2005) o3332–o3333; doi:10.1107/S1600536805028771

data_2207070
_publ_section_title
;
 4-<i>tert</i>-Butyl-\g-chlorobutyrophenone
;
_journal_coeditor_code           SU6230
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3332
_journal_page_last               o3333
_journal_paper_doi               10.1107/S1600536805028771
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H19 Cl O'
_chemical_formula_moiety         'C14 H19 Cl O'
_chemical_formula_sum            'C14 H19 Cl O'
_chemical_formula_weight         238.76
_chemical_melting_point          321
_chemical_name_common            'butyrophenone derivative'
_chemical_name_systematic
;
4-tert-Butyl-\g-chlorobutyrophenone
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.548(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2470(10)
_cell_length_b                   7.2420(10)
_cell_length_c                   11.414(2)
_cell_measurement_reflns_used    1047
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      5
_cell_volume                     672.25(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3612
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             256
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .31
_exptl_crystal_size_min          .24
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1333
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0651
_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^)+(0.0613P)^2^+0.014P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                948
_reflns_number_total             1333
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6230.cif
_cod_data_source_block           I
_cod_original_cell_volume        672.3(2)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2207070
_cod_database_fobs_code          2207070