Crystal structure of 2-(4-chlorophenyl)-2-oxoethyl 3-bromobenzoate
Khan, Imtiaz; Ibrar, Aliya; Hameed, Shahid; White, Jonathan M.; Simpson, Jim; Acta Crystallographica Section E 70 (2014) 301–304; doi:10.1107/S1600536814021643

data_2240053
_publ_section_title
;
 Crystal structure of 2-(4-chlorophenyl)-2-oxoethyl 3-bromobenzoate
;
_journal_coeditor_code           HG5410
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              301
_journal_page_last               304
_journal_paper_doi               10.1107/S1600536814021643
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H10 Br Cl O3'
_chemical_formula_moiety         'C15 H10 Br Cl O3'
_chemical_formula_sum            'C15 H10 Br Cl O3'
_chemical_formula_weight         353.59
_chemical_name_systematic
;
2-(4-Chlorophenyl)-2-oxoethyl 3-bromobenzoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90.980(4)
_cell_angle_beta                 107.573(4)
_cell_angle_gamma                92.138(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6797(3)
_cell_length_b                   10.0238(4)
_cell_length_c                   10.7851(5)
_cell_measurement_reflns_used    6648
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.1771
_cell_measurement_theta_min      3.1958
_cell_volume                     687.64(5)
_computing_cell_refinement
;
CrysAlisPro, (Agilent, 2011)
;
_computing_data_collection
;
CrysAlisPro, (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlisPro, (Agilent, 2011)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>,
2004),
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type
'Agilent SuperNova (Dual, Cu at zero, Atlas CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.242
_diffrn_reflns_theta_min         3.202
_exptl_absorpt_coefficient_mu    3.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.1071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                3062
_reflns_number_total             3327
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5410sup1.cf
_cod_data_source_block           1
_cod_database_code               2240053
_cod_database_fobs_code          2240053
_shelx_estimated_absorpt_t_min   0.299
_shelx_estimated_absorpt_t_max   0.568
_shelx_hkl_checksum              14666
_shelx_res_checksum              6679
_shelxl_version_number           2.014