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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/92/1519281.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_1519281
loop_
_publ_author_name
'Coles, Simon J.'
'Hursthouse, Michael B.'
'Mayer, Thomas A.'
'Threlfall, Terry L.'
_publ_section_title
;
 N-(1,4-Dihydro-pyrimidin-2-yl)-benzenesulfonamide
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              188
_journal_year                    2000
_chemical_formula_sum            'C10 H9 N3 O2 S'
_chemical_formula_weight         235.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.748(2)
_cell_length_b                   5.9187(12)
_cell_length_c                   14.655(3)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.07
_cell_volume                     1005.6(3)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5965
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+0.0646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                1509
_reflns_number_total             2075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-188.cif
_cod_data_source_block           00tam033
_cod_depositor_comments
;
Citation :
Coles, Simon J. and Hursthouse, Michael B. and Mayer, Thomas A. and 
Threlfall, Terry L (2000) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/188)

More at:
http://ecrystals.chem.soton.ac.uk/188/
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1519281
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
H18 H -0.194(2) 0.389(4) 0.5472(16) 0.021(6) Uiso 1 1 d . . .
H12 H 0.331(2) -0.368(4) 0.8422(16) 0.023(6) Uiso 1 1 d . . .
H15 H 0.402(2) 0.353(4) 0.7425(16) 0.024(6) Uiso 1 1 d . . .
H17 H 0.116(2) 0.002(4) 0.5341(16) 0.025(7) Uiso 1 1 d . . .
H13 H 0.2759(18) -0.276(4) 0.6878(16) 0.018(6) Uiso 1 1 d . . .
H11 H 0.421(2) -0.106(4) 0.9442(17) 0.026(7) Uiso 1 1 d . . .
H20 H 0.063(2) 0.674(4) 0.7223(17) 0.021(6) Uiso 1 1 d . . .
H16 H 0.461(2) 0.265(4) 0.8918(19) 0.039(7) Uiso 1 1 d . . .
H19 H -0.133(2) 0.679(4) 0.6583(17) 0.035(7) Uiso 1 1 d . . .
S11 S 0.28434(5) 0.12410(10) 0.58366(4) 0.0215(2) Uani 1 1 d . . .
O12 O 0.31784(13) 0.3508(3) 0.56944(11) 0.0260(4) Uani 1 1 d . . .
N13 N -0.04131(15) 0.2463(3) 0.55469(12) 0.0211(5) Uani 1 1 d . . .
O11 O 0.31489(13) -0.0521(3) 0.52542(10) 0.0278(4) Uani 1 1 d . . .
N12 N 0.14287(16) 0.1077(3) 0.56943(13) 0.0227(5) Uani 1 1 d . . .
C14 C 0.33130(17) 0.0496(4) 0.69944(15) 0.0190(5) Uani 1 1 d . . .
N14 N 0.11077(16) 0.4179(3) 0.66012(12) 0.0241(5) Uani 1 1 d . . .
C13 C 0.31039(19) -0.1664(4) 0.72857(16) 0.0217(5) Uani 1 1 d . . .
C12 C 0.3442(2) -0.2233(4) 0.82065(16) 0.0247(5) Uani 1 1 d . . .
C20 C 0.0345(2) 0.5682(4) 0.68115(17) 0.0275(6) Uani 1 1 d . . .
C17 C 0.06872(18) 0.2662(4) 0.59674(14) 0.0210(5) Uani 1 1 d . . .
C11 C 0.3998(2) -0.0638(4) 0.88243(16) 0.0251(6) Uani 1 1 d . . .
C15 C 0.38797(19) 0.2090(4) 0.76006(16) 0.0223(5) Uani 1 1 d . . .
C18 C -0.1145(2) 0.4003(4) 0.57826(16) 0.0240(5) Uani 1 1 d . . .
C16 C 0.4225(2) 0.1492(4) 0.85176(16) 0.0262(6) Uani 1 1 d . . .
C19 C -0.0806(2) 0.5689(4) 0.64174(16) 0.0262(6) Uani 1 1 d . . .
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
O12 S11 O11 119.89(10) . .
O12 S11 N12 109.57(10) . .
O11 S11 N12 103.15(10) . .
O12 S11 C14 109.11(10) . .
O11 S11 C14 108.91(10) . .
N12 S11 C14 105.15(10) . .
C18 N13 C17 115.66(19) . .
C17 N12 S11 126.48(17) . .
C13 C14 C15 121.4(2) . .
C13 C14 S11 119.18(17) . .
C15 C14 S11 119.42(18) . .
C17 N14 C20 115.1(2) . .
C14 C13 C12 119.2(2) . .
C13 C12 C11 119.9(2) . .
N14 C20 C19 123.7(2) . .
N14 C17 N13 126.9(2) . .
N14 C17 N12 118.7(2) . .
N13 C17 N12 114.34(19) . .
C16 C11 C12 120.1(2) . .
C16 C15 C14 118.8(2) . .
N13 C18 C19 122.7(2) . .
C11 C16 C15 120.6(2) . .
C18 C19 C20 115.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S11 O12 1.4232(17) .
S11 O11 1.4297(16) .
S11 N12 1.644(2) .
S11 C14 1.754(2) .
N13 C18 1.337(3) .
N13 C17 1.344(3) .
N12 C17 1.383(3) .
C14 C13 1.382(3) .
C14 C15 1.390(3) .
N14 C17 1.328(3) .
N14 C20 1.334(3) .
C13 C12 1.385(3) .
C12 C11 1.395(3) .
C20 C19 1.381(3) .
C11 C16 1.379(3) .
C15 C16 1.385(3) .
C18 C19 1.379(3) .
