3-(3-Bromobenzyl)isoquinolin-1(2<i>H</i>)-one
Ali, Farukh Iftakhar; Babar, Tariq Mahmood; Rama, Nasim Hasan; Jones, Peter G.; Acta Crystallographica Section E 66 (2010) o16–; doi:10.1107/S1600536809051137

data_2224752
_publ_section_title
;
 3-(3-Bromobenzyl)isoquinolin-1(2<i>H</i>)-one
;
_journal_coeditor_code           RZ2396
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o16
_journal_paper_doi               10.1107/S1600536809051137
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H12 Br N O'
_chemical_formula_moiety         'C16 H12 Br N O'
_chemical_formula_sum            'C16 H12 Br N O'
_chemical_formula_weight         314.18
_chemical_name_systematic
;
3-(3-Bromobenzyl)isoquinolin-1(2<i>H</i>)-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           SHELXL-97
_cell_angle_alpha                88.698(6)
_cell_angle_beta                 83.829(6)
_cell_angle_gamma                86.529(6)
_cell_formula_units_Z            2
_cell_length_a                   4.5858(4)
_cell_length_b                   9.4976(7)
_cell_length_c                   14.8296(11)
_cell_measurement_reflns_used    9315
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.5961
_cell_measurement_theta_min      2.9954
_cell_volume                     640.88(9)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (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      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Nova A'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9267
_diffrn_reflns_theta_full        72.50
_diffrn_reflns_theta_max         75.78
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    4.283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.651
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+0.8338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                2586
_reflns_number_total             2642
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2396.cif
_cod_data_source_block           I
_cod_database_code               2224752
_cod_database_fobs_code          2224752