Crystal structure of 3-bromomethyl-2-chloro-6-(dibromomethyl)quinoline
Gayathri, Kasirajan; Mohan, Palathurai S.; Howard, Judith A. K.; Sparkes, Hazel A.; Acta Crystallographica Section E 71 (2015) o354–o355; doi:10.1107/S2056989015008002

data_2240584
_publ_section_title
;
 Crystal structure of 3-bromomethyl-2-chloro-6-(dibromomethyl)quinoline
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o354
_journal_page_last               o355
_journal_paper_doi               10.1107/S2056989015008002
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C11 H7 Br3 Cl N'
_chemical_formula_moiety         'C11 H7 Br3 Cl N'
_chemical_formula_sum            'C11 H7 Br3 Cl N'
_chemical_formula_weight         428.36
_chemical_name_systematic
;
3-Bromomethyl-2-chloro-6-(dibromomethyl)quinoline
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 104.553(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9042(5)
_cell_length_b                   9.3375(4)
_cell_length_c                   15.5107(7)
_cell_measurement_reflns_used    4382
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.0097
_cell_measurement_theta_min      2.5636
_cell_volume                     1248.23(11)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Sapphire3 Gemini ultra'
_diffrn_measurement_method       '\w scans'
_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  0.0289
_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       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8597
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.411
_exptl_absorpt_coefficient_mu    9.879
_exptl_absorpt_correction_T_max  0.153
_exptl_absorpt_correction_T_min  0.056
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.279
_exptl_crystal_description       Block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+10.6242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                1889
_reflns_number_total             2259
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5096sup1.cif
_cod_data_source_block           I
_cod_database_code               2240584
_cod_database_fobs_code          2240584
_shelx_hkl_checksum              1905
_shelx_res_checksum              30579
_shelxl_version_number           2014/6