Crystal structure of 1-benzylsulfonyl-1,2,3,4-tetrahydroquinoline
Jeyaseelan, S.; Sowmya, B. R.; Venkateshappa, G.; Raghavendra Kumar, P.; Palakshamurthy, B. S.; Acta Crystallographica Section E 71 (2015) o249–o250; doi:10.1107/S2056989015004727

data_2240509
_publ_section_title
;
 Crystal structure of 1-benzylsulfonyl-1,2,3,4-tetrahydroquinoline
;
_journal_coeditor_code           HB7377
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o249
_journal_page_last               o250
_journal_paper_doi               10.1107/S2056989015004727
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H17 N O2 S'
_chemical_formula_moiety         'C16 H17 N O2 S'
_chemical_formula_sum            'C16 H17 N O2 S'
_chemical_formula_weight         287.36
_chemical_melting_point          514
_chemical_name_systematic
;
1-Benzylsulfonyl-1,2,3,4-tetrahydroquinoline
;
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.2430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5690(5)
_cell_length_b                   6.7128(2)
_cell_length_c                   16.8317(6)
_cell_measurement_reflns_used    2529
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.7
_cell_volume                     1438.44(9)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
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      295(2)
_diffrn_detector_area_resol_mean 1.90
_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  0.0505
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19601
_diffrn_reflns_theta_full        24.988
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_min         1.672
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0563P)^2^+0.3073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                2264
_reflns_number_total             2529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7377sup1.cif
_cod_data_source_block           I
_cod_database_code               2240509
_cod_database_fobs_code          2240509
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              80743
_shelx_res_checksum              85368