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#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/94/2009447.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009447
loop_
_publ_author_name
'Cousson, A.'
'Nectoux, F.'
'Bachet, B.'
'Kokel, B.'
'Hubert-Habart, M.'
_publ_section_title
;
 Structure of 2-methylthio-7,8-dihydroquinazolin-5(6<i>H</i>)-one
 amidinohydrazone hydrochloride, C~10~H~15~N~6~S^+^.Cl^{-^}
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              289
_journal_page_last               291
_journal_paper_doi               10.1107/S0108270193006626
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C10 H15 N6 S1,Cl'
_chemical_formula_sum            'C10 H15 Cl N6 S'
_chemical_formula_weight         286.785
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 103.43(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.302(4)
_cell_length_b                   32.430(10)
_cell_length_c                   5.666(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      18
_cell_volume                     1305.0(12)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       'stepscan \w-2\q'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2563
_diffrn_reflns_theta_max         66
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.44
_exptl_absorpt_correction_T_max  1.465
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.3
_refine_ls_extinction_coef       6.0(10)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   3.1
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1960
_refine_ls_R_factor_obs          0.0514
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0525
_reflns_number_observed          1960
_reflns_number_total             2563
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            du1043.cif
_cod_data_source_block           du1043_structure_1_of_1
_cod_original_cell_volume        1305(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C10 H15 Cl1 N6 S1'
_cod_database_code               2009447
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .4028(2) .21970(4) .1531(2) .0537
Cl(1) -.2507(2) .03670(4) -.3126(2) .0587
C(1) .2760(6) .04880(10) -1.0692(8) .0484
C(2) .0993(5) .11040(10) -.6721(7) .0393
C(3) -.1115(5) .10750(10) -.7666(8) .0476
C(4) -.2128(6) .14380(10) -.6933(9) .0545
C(5) -.1580(5) .15260(10) -.4277(9) .0499
C(6) .0519(5) .15720(10) -.3426(7) .0377
C(7) .1707(5) .13680(10) -.4607(7) .0365
C(8) .3635(5) .14280(10) -.3656(8) .0474
C(9) .3019(5) .18630(10) -.0823(7) .0405
C(10) .2044(6) .23790(10) .2547(9) .0536
N(1) .2083(6) .02760(10) -1.2702(7) .0592
N(2) .4583(5) .05340(10) -.9780(8) .0616
N(3) .1512(5) .06660(10) -.9619(6) .0475
N(4) .2208(4) .09129(9) -.7617(6) .0431
N(5) .4306(5) .16770(10) -.1799(7) .0513
N(6) .1161(4) .18181(9) -.1501(6) .0405
H(3) .0071 .0613 -1.0237 .114(5)
H(8) .4704 .1267 -.4494 .114(5)
H(11) .0554 .0235 -1.3256 .114(5)
H(12) .2958 .0153 -1.3713 .114(5)
H(21) .5533 .0446 -1.0800 .114(5)
H(22) .5000 .0645 -.7981 .114(5)
H(31) -.1458 .1008 -.9544 .114(5)
H(32) -.1383 .0806 -.6963 .114(5)
H(41) -.3533 .1381 -.7588 .114(5)
H(42) -.1967 .1757 -.7938 .114(5)
H(51) -.2267 .1744 -.3600 .114(5)
H(52) -.1954 .1248 -.3306 .114(5)
H(101) .1304 .2191 .3063 .070(5)
H(102) .2458 .2582 .3788 .070(5)
H(103) .1579 .2664 .1837 .070(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(10) S(1) C(9) 102.9(2) yes
N(2) C(1) N(1) 122.4(4) yes
N(3) C(1) N(1) 117.2(4) yes
N(3) C(1) N(2) 120.4(4) yes
C(7) C(2) C(3) 117.8(3) yes
N(4) C(2) C(3) 124.8(3) yes
N(4) C(2) C(7) 117.3(3) yes
C(4) C(3) C(2) 112.3(3) yes
C(5) C(4) C(3) 113.2(4) yes
C(6) C(5) C(4) 110.9(3) yes
C(7) C(6) C(5) 120.3(3) yes
N(6) C(6) C(5) 117.2(3) yes
N(6) C(6) C(7) 122.5(3) yes
C(6) C(7) C(2) 122.1(3) yes
C(8) C(7) C(2) 122.1(3) yes
C(8) C(7) C(6) 115.8(3) yes
N(5) C(8) C(7) 122.9(4) yes
N(5) C(9) S(1) 112.6(3) yes
N(6) C(9) S(1) 120.8(3) yes
N(6) C(9) N(5) 126.7(3) yes
N(4) N(3) C(1) 117.5(3) yes
N(3) N(4) C(2) 116.7(3) yes
C(9) N(5) C(8) 115.9(3) yes
C(9) N(6) C(6) 116.1(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(9) 1.742(4) yes
S(1) C(10) 1.779(5) yes
C(1) N(1) 1.325(5) yes
C(1) N(2) 1.320(5) yes
C(1) N(3) 1.338(5) yes
C(2) C(3) 1.510(5) yes
C(2) C(7) 1.464(5) yes
C(2) N(4) 1.281(5) yes
C(3) C(4) 1.500(6) yes
C(4) C(5) 1.492(6) yes
C(5) C(6) 1.503(5) yes
C(6) C(7) 1.382(5) yes
C(6) N(6) 1.345(5) yes
C(7) C(8) 1.399(5) yes
C(8) N(5) 1.327(5) yes
C(9) N(5) 1.340(5) yes
C(9) N(6) 1.329(4) yes
N(3) N(4) 1.385(4) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139057031
