Crystal structure of (7-chloro-2-oxo-2<i>H</i>-chromen-4-yl)methyl <i>N</i>,<i>N</i>-dimethylcarbamodithioate
Kavitha, H. D.; Vinduvahini, M.; Mahabhaleshwaraiah, N. M.; Kotresh, O.; Devarajegowda, H. C.; Acta Crystallographica Section E 71 (2015) o263–o264; doi:10.1107/S2056989015005678

data_2240549
_publ_section_title
;
 Crystal structure of (7-chloro-2-oxo-2<i>H</i>-chromen-4-yl)methyl
 <i>N</i>,<i>N</i>-dimethylcarbamodithioate
;
_journal_coeditor_code           BG2550
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o263
_journal_page_last               o264
_journal_paper_doi               10.1107/S2056989015005678
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H12 Cl N O2 S2'
_chemical_formula_moiety         'C13 H12 Cl N O2 S2'
_chemical_formula_sum            'C13 H12 Cl N O2 S2'
_chemical_formula_weight         313.81
_chemical_melting_point          407
_chemical_name_systematic
;
(7-Chloro-2-oxo-2<i>H</i>-chromen-4-yl)methyl
<i>N</i>,<i>N</i>-dimethylcarbamodithioate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.404(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7244(4)
_cell_length_b                   7.1157(3)
_cell_length_c                   20.0896(9)
_cell_measurement_reflns_used    2446
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.03
_cell_volume                     1386.01(10)
_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 0.998
_diffrn_measured_fraction_theta_max 0.975
_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  0.0290
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16144
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.166
_diffrn_reflns_theta_min         2.033
_exptl_absorpt_coefficient_mu    0.572
_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    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.4178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                2805
_reflns_number_total             4752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2550sup1.cif
_cod_data_source_block           I
_cod_database_code               2240549
_cod_database_fobs_code          2240549
_shelx_hkl_checksum              23429
_shelx_res_checksum              5541