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#$Date: 2024-01-06 10:24:38 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288822 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/75/7247578.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7247578
loop_
_publ_author_name
'Pal, Satyajit'
'Sarkar, Subhankar'
'Mukherjee, Anindita'
'Kundu, Anupam'
'Sen, Animesh'
'Rath, Jnanendra'
'Santra, Sougata'
'Zyryanov, Grigory V.'
'Majee, Adinath'
_publ_section_title
;
 Metal-free, tert-butyl nitrite promoted C(sp2)--S coupling reaction: the
 synthesis of aryl dithiocarbamates and analysis of antimicrobial activity
 by ‘in silico’ and ‘in vitro’ methods for
 drug modification
;
_journal_issue                   23
_journal_name_full               'Green Chemistry'
_journal_page_first              9847
_journal_page_last               9856
_journal_paper_doi               10.1039/D3GC03153E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C9 H10 N2 O2 S2'
_chemical_formula_sum            'C9 H10 N2 O2 S2'
_chemical_formula_weight         242.31
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-10-16 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.9390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5418(3)
_cell_length_b                   11.3152(4)
_cell_length_c                   12.9845(5)
_cell_measurement_reflns_used    4381
_cell_measurement_temperature    142(2)
_cell_measurement_theta_max      34.610
_cell_measurement_theta_min      2.395
_cell_volume                     1099.94(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      142(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16894
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.610
_diffrn_reflns_theta_min         2.395
_exptl_absorpt_coefficient_mu    0.456
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             456
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         4079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         0.0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.3923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3169
_reflns_number_total             4079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3gc03153e2.cif
_cod_data_source_block           mo_BIJON6060521_0m_a
_cod_depositor_comments          'Adding full bibliography for 7247578.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247578
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.39255(6) 0.77692(4) 0.39417(3) 0.03323(13) Uani 1 1 d . . . . .
S002 S 0.67435(6) 0.76432(4) 0.58077(3) 0.03574(14) Uani 1 1 d . . . . .
O003 O 0.91307(19) 0.29961(11) 0.31768(10) 0.0393(3) Uani 1 1 d . . . . .
O004 O 1.0225(2) 0.43714(14) 0.22929(11) 0.0459(3) Uani 1 1 d . . . . .
N005 N 0.37768(17) 0.88547(12) 0.57414(10) 0.0286(3) Uani 1 1 d . . . . .
N1 N 0.93802(18) 0.40391(12) 0.29865(10) 0.0302(3) Uani 1 1 d . . . . .
C007 C 0.46560(18) 0.81536(13) 0.51547(10) 0.0246(3) Uani 1 1 d . . . . .
C008 C 0.86573(17) 0.49435(13) 0.36395(11) 0.0251(3) Uani 1 1 d . . . . .
C009 C 0.71816(19) 0.54068(14) 0.51071(11) 0.0278(3) Uani 1 1 d . . . . .
H009 H 0.6598 0.5170 0.5682 0.033 Uiso 1 1 calc R U . . .
C00A C 0.77963(19) 0.45597(13) 0.44610(12) 0.0270(3) Uani 1 1 d . . . . .
H00A H 0.7630 0.3741 0.4580 0.032 Uiso 1 1 calc R U . . .
C00B C 0.8934(2) 0.61238(14) 0.34332(12) 0.0295(3) Uani 1 1 d . . . . .
H00B H 0.9538 0.6354 0.2864 0.035 Uiso 1 1 calc R U . . .
C00C C 0.74223(19) 0.66047(13) 0.49112(12) 0.0281(3) Uani 1 1 d . . . . .
C00D C 0.8305(2) 0.69633(14) 0.40810(12) 0.0304(3) Uani 1 1 d . . . . .
H00D H 0.8477 0.7781 0.3958 0.036 Uiso 1 1 calc R U . . .
C00E C 0.4432(3) 0.91752(17) 0.68146(13) 0.0397(4) Uani 1 1 d . . . . .
H00C H 0.5091 0.8508 0.7156 0.060 Uiso 1 1 calc R U . . .
H00E H 0.3418 0.9371 0.7189 0.060 Uiso 1 1 calc R U . . .
H00F H 0.5226 0.9861 0.6816 0.060 Uiso 1 1 calc R U . . .
C00F C 0.2035(2) 0.93312(17) 0.53362(15) 0.0382(4) Uani 1 1 d . . . . .
H00G H 0.2092 0.9658 0.4642 0.057 Uiso 1 1 calc R U . . .
H00H H 0.1700 0.9957 0.5798 0.057 Uiso 1 1 calc R U . . .
H00I H 0.1141 0.8699 0.5296 0.057 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00C S002 C007 102.12(7) . . ?
C007 N005 C00F 120.22(13) . . ?
C007 N005 C00E 123.86(13) . . ?
C00F N005 C00E 115.90(13) . . ?
O003 N1 O004 123.42(14) . . ?
O003 N1 C008 118.43(13) . . ?
O004 N1 C008 118.13(13) . . ?
N005 C007 S001 124.56(11) . . ?
N005 C007 S002 113.04(10) . . ?
S001 C007 S002 122.40(8) . . ?
C00B C008 C00A 123.25(14) . . ?
C00B C008 N1 118.93(13) . . ?
C00A C008 N1 117.76(13) . . ?
C00A C009 C00C 119.99(13) . . ?
C00A C009 H009 120.0 . . ?
C00C C009 H009 120.0 . . ?
C008 C00A C009 118.07(13) . . ?
C008 C00A H00A 121.0 . . ?
C009 C00A H00A 121.0 . . ?
C008 C00B C00D 118.18(14) . . ?
C008 C00B H00B 120.9 . . ?
C00D C00B H00B 120.9 . . ?
C009 C00C C00D 120.57(14) . . ?
C009 C00C S002 118.05(11) . . ?
C00D C00C S002 121.18(12) . . ?
C00B C00D C00C 119.93(14) . . ?
C00B C00D H00D 120.0 . . ?
C00C C00D H00D 120.0 . . ?
N005 C00E H00C 109.5 . . ?
N005 C00E H00E 109.5 . . ?
H00C C00E H00E 109.5 . . ?
N005 C00E H00F 109.5 . . ?
H00C C00E H00F 109.5 . . ?
H00E C00E H00F 109.5 . . ?
N005 C00F H00G 109.5 . . ?
N005 C00F H00H 109.5 . . ?
H00G C00F H00H 109.5 . . ?
N005 C00F H00I 109.5 . . ?
H00G C00F H00I 109.5 . . ?
H00H C00F H00I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C007 1.6625(14) . ?
S002 C00C 1.7725(15) . ?
S002 C007 1.7912(14) . ?
O003 N1 1.2250(19) . ?
O004 N1 1.2235(19) . ?
N005 C007 1.3309(18) . ?
N005 C00F 1.458(2) . ?
N005 C00E 1.467(2) . ?
N1 C008 1.4748(19) . ?
C008 C00B 1.383(2) . ?
C008 C00A 1.3840(19) . ?
C009 C00A 1.390(2) . ?
C009 C00C 1.395(2) . ?
C009 H009 0.9500 . ?
C00A H00A 0.9500 . ?
C00B C00D 1.390(2) . ?
C00B H00B 0.9500 . ?
C00C C00D 1.394(2) . ?
C00D H00D 0.9500 . ?
C00E H00C 0.9800 . ?
C00E H00E 0.9800 . ?
C00E H00F 0.9800 . ?
C00F H00G 0.9800 . ?
C00F H00H 0.9800 . ?
C00F H00I 0.9800 . ?
