Crystal structure of 1-[(6-chloropyridin-3-yl)sulfonyl]-1,2,3,4-tetrahydroquinoline
Jeyaseelan, S.; Rajegowda, H. R.; Britto Dominic Rayan, R.; Raghavendra Kumar, P.; Palakshamurthy, B. S.; Acta Crystallographica Section E 71 (2015) 660–662; doi:10.1107/S2056989015008099

data_2240767
_publ_section_title
;
 Crystal structure of
 1-[(6-chloropyridin-3-yl)sulfonyl]-1,2,3,4-tetrahydroquinoline
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              660
_journal_page_last               662
_journal_paper_doi               10.1107/S2056989015008099
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H13 Cl N2 O2 S'
_chemical_formula_moiety         'C14 H13 Cl N2 O2 S'
_chemical_formula_sum            'C14 H13 Cl N2 O2 S'
_chemical_formula_weight         308.77
_chemical_melting_point          413
_chemical_name_systematic
;
1-[(6-Chloropyridin-3-yl)sulfonyl]-1,2,3,4-tetrahydroquinoline
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                69.101(7)
_cell_angle_beta                 88.219(7)
_cell_angle_gamma                77.238(7)
_cell_formula_units_Z            2
_cell_length_a                   6.5661(10)
_cell_length_b                   10.2595(18)
_cell_length_c                   11.3490(19)
_cell_measurement_reflns_used    1980
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.9
_cell_volume                     695.6(2)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 2.01
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and \w scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9865
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.923
_diffrn_standards_number         2454
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       prism
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0677P)^2^+0.3614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                1980
_reflns_number_total             2454
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5147sup1.cif
_cod_data_source_block           I
_cod_database_code               2240767
_cod_database_fobs_code          2240767
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.935
_shelx_hkl_checksum              39565
_shelx_res_checksum              289