3-(3-Bromobenzyl)-1<i>H</i>-isochromen-1-one
Ali, Farukh Iftakhar; Babar, Tariq Mahmood; Rama, Nasim Hasan; Jones, Peter G.; Acta Crystallographica Section E 65 (2009) o2511–; doi:10.1107/S1600536809037246

data_2223538
_publ_section_title
;
 3-(3-Bromobenzyl)-1<i>H</i>-isochromen-1-one
;
_journal_coeditor_code           RZ2357
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2511
_journal_paper_doi               10.1107/S1600536809037246
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H11 Br O2'
_chemical_formula_moiety         'C16 H11 Br O2'
_chemical_formula_sum            'C16 H11 Br O2'
_chemical_formula_weight         315.16
_chemical_name_systematic
;
3-(3-Bromobenzyl)-1<i>H</i>-isochromen-1-one
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.130(6)
_cell_angle_beta                 98.392(7)
_cell_angle_gamma                113.844(8)
_cell_formula_units_Z            2
_cell_length_a                   7.4508(5)
_cell_length_b                   8.1824(6)
_cell_length_c                   11.3663(8)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.6551
_cell_measurement_theta_min      2.7198
_cell_volume                     625.58(9)
_computing_cell_refinement
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Oxford Xcalibur E'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16250
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    3.279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0233P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0448
_reflns_number_gt                2899
_reflns_number_total             3449
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2357.cif
_cod_data_source_block           I
_cod_original_cell_volume        625.58(8)
_cod_database_code               2223538
_cod_database_fobs_code          2223538