Nitrated isomers of 2-(trichloromethyl)quinoline
Sopková-de Oliveira Santos, Jana; Verhaeghe, Pierre; Lohier, Jean-François; Rathelot, Pascal; Vanelle, Patrice; Rault, Sylvain; Acta Crystallographica Section C 64 (2008) o441–o444; doi:10.1107/S0108270108020374

data_2016706
_publ_section_title
;
 Nitrated isomers of 2-(trichloromethyl)quinoline
;
_journal_coeditor_code           FA3148
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o441
_journal_page_last               o444
_journal_paper_doi               10.1107/S0108270108020374
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H5 Cl3 N2 O2'
_chemical_formula_moiety         'C10 H5 Cl3 N2 O2'
_chemical_formula_sum            'C10 H5 Cl3 N2 O2'
_chemical_formula_weight         291.51
_chemical_name_systematic
;
8-nitro-2-(trichloromethyl)quinoline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.693(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1941(14)
_cell_length_b                   5.5843(5)
_cell_length_c                   12.9620(12)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      40.52
_cell_measurement_theta_min      2.68
_cell_volume                     1099.33(17)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42809
_diffrn_reflns_theta_full        39.44
_diffrn_reflns_theta_max         39.44
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'translucent pale brown'
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         6463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.4692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                5214
_reflns_number_total             6463
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3148.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2016706
_cod_database_fobs_code          2016706