Crystal structure of (6-bromo-2-oxo-2<i>H</i>-chromen-4-yl)methyl morpholine-4-carbodithioate
Kumar, K. Mahesh; Roopashree, K. R.; Vinduvahini, M.; Kotresh, O.; Devarajegowda, H. C.; Acta Crystallographica Section E 71 (2015) o489–o490; doi:10.1107/S2056989015011007

data_2240842
_publ_section_title
;
 Crystal structure of (6-bromo-2-oxo-2<i>H</i>-chromen-4-yl)methyl
 morpholine-4-carbodithioate
;
_journal_coeditor_code           BQ2399
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o489
_journal_page_last               o490
_journal_paper_doi               10.1107/S2056989015011007
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H14 Br N O3 S2'
_chemical_formula_moiety         'C15 H14 Br N O3 S2'
_chemical_formula_sum            'C15 H14 Br N O3 S2'
_chemical_formula_weight         400.30
_chemical_melting_point          435
_chemical_name_systematic
;
(6-Bromo-2-oxo-2<i>H</i>-chromen-4-yl)methyl morpholine-4-carbodithioate
;
_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                78.782(2)
_cell_angle_beta                 88.549(2)
_cell_angle_gamma                78.515(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0500(3)
_cell_length_b                   7.6049(3)
_cell_length_c                   15.1376(7)
_cell_measurement_reflns_used    3224
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.499
_cell_measurement_theta_min      2.744
_cell_volume                     780.07(6)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.744
_exptl_absorpt_coefficient_mu    2.913
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7700
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       Plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.2957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                2806
_reflns_number_total             3224
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2399sup1.cif
_cod_data_source_block           I
_cod_database_code               2240842
_cod_database_fobs_code          2240842
_shelx_hkl_checksum              11505
_shelx_res_checksum              61385