#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:17:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178378 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020036.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_4020036
loop_
_publ_author_name
'Peter Stanetty'
'Michael Schnürch'
'Kurt Mereiter'
'Marko D. Mihovilovic'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              567
_journal_page_last               574
_journal_paper_doi               10.1021/jo0484326
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C14 H16 N2 O2 S'
_chemical_formula_sum            'C14 H16 N2 O2 S'
_chemical_formula_weight         276.35
_chemical_name_systematic
;
2,3-Dihydro-2-phenylimino-thiazole-3-carboxylic acid 1,1-dimethylethylester
;
_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                 91.797(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.0101(7)
_cell_length_b                   10.5938(8)
_cell_length_c                   30.086(2)
_cell_measurement_reflns_used    2986
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      2.3
_cell_volume                     2870.4(4)
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            15255
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0537P)²+0.4307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                3968
_reflns_number_total             5031
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020036
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
S S 0.47021(7) 0.31326(6) 0.04498(2) 0.03867(19) Uani 1 1 d . . .
O1 O 0.27773(17) 0.69715(15) 0.08041(6) 0.0363(4) Uani 1 1 d . . .
O2 O 0.51957(16) 0.75230(14) 0.07719(5) 0.0294(4) Uani 1 1 d . . .
N1 N 0.45691(19) 0.55121(17) 0.06491(6) 0.0268(4) Uani 1 1 d . . .
N2 N 0.2219(2) 0.45089(18) 0.06090(6) 0.0335(5) Uani 1 1 d . . .
C1 C 0.3611(2) 0.4466(2) 0.05809(7) 0.0274(5) Uani 1 1 d . . .
C2 C 0.6072(2) 0.5219(2) 0.05795(8) 0.0345(6) Uani 1 1 d . . .
H2 H 0.6843 0.5828 0.0606 0.041 Uiso 1 1 calc R . .
C3 C 0.6317(3) 0.4034(2) 0.04743(9) 0.0408(6) Uani 1 1 d . . .
H3 H 0.7274 0.3706 0.0418 0.049 Uiso 1 1 calc R . .
C4 C 0.1393(2) 0.3390(2) 0.05279(8) 0.0321(6) Uani 1 1 d . . .
C5 C 0.1188(3) 0.2522(3) 0.08617(10) 0.0527(8) Uani 1 1 d . . .
H5 H 0.1648 0.2647 0.1147 0.063 Uiso 1 1 calc R . .
C6 C 0.0310(4) 0.1464(3) 0.07816(11) 0.0623(9) Uani 1 1 d . . .
H6 H 0.0171 0.0867 0.1012 0.075 Uiso 1 1 calc R . .
C7 C -0.0357(3) 0.1278(3) 0.03701(11) 0.0563(9) Uani 1 1 d . . .
H7 H -0.0956 0.0552 0.0316 0.068 Uiso 1 1 calc R . .
C8 C -0.0158(3) 0.2143(3) 0.00376(11) 0.0541(8) Uani 1 1 d . . .
H8 H -0.0612 0.2012 -0.0248 0.065 Uiso 1 1 calc R . .
C9 C 0.0703(3) 0.3205(3) 0.01175(9) 0.0446(7) Uani 1 1 d . . .
H9 H 0.0820 0.3810 -0.0112 0.054 Uiso 1 1 calc R . .
C10 C 0.4055(2) 0.6732(2) 0.07498(7) 0.0259(5) Uani 1 1 d . . .
C11 C 0.4927(2) 0.8900(2) 0.08387(8) 0.0295(5) Uani 1 1 d . . .
C12 C 0.4427(3) 0.9119(2) 0.13082(8) 0.0401(6) Uani 1 1 d . . .
H12A H 0.5154 0.8751 0.1520 0.060 Uiso 1 1 calc R . .
H12B H 0.3458 0.8719 0.1346 0.060 Uiso 1 1 calc R . .
H12C H 0.4345 1.0027 0.1363 0.060 Uiso 1 1 calc R . .
C13 C 0.3833(3) 0.9389(2) 0.04886(9) 0.0397(6) Uani 1 1 d . . .
H13A H 0.4113 0.9084 0.0195 0.060 Uiso 1 1 calc R . .
H13B H 0.3842 1.0314 0.0491 0.060 Uiso 1 1 calc R . .
H13C H 0.2834 0.9087 0.0553 0.060 Uiso 1 1 calc R . .
C14 C 0.6466(3) 0.9433(2) 0.07702(9) 0.0405(6) Uani 1 1 d . . .
H14A H 0.7170 0.9053 0.0986 0.061 Uiso 1 1 calc R . .
H14B H 0.6449 1.0350 0.0812 0.061 Uiso 1 1 calc R . .
H14C H 0.6772 0.9240 0.0468 0.061 Uiso 1 1 calc R . .
S' S 1.02602(6) 0.76702(6) 0.13918(2) 0.03386(18) Uani 1 1 d . . .
O1' O 0.60020(18) 0.69706(15) 0.21324(6) 0.0388(4) Uani 1 1 d . . .
O2' O 0.61183(15) 0.51151(14) 0.17704(5) 0.0291(4) Uani 1 1 d . . .
N1' N 0.79205(18) 0.65369(16) 0.16744(6) 0.0247(4) Uani 1 1 d . . .
N2' N 0.81392(19) 0.86502(17) 0.19278(6) 0.0284(4) Uani 1 1 d . . .
C1' C 0.8637(2) 0.7724(2) 0.17136(7) 0.0241(5) Uani 1 1 d . . .
C2' C 0.8662(2) 0.5677(2) 0.14004(8) 0.0286(5) Uani 1 1 d . . .
H2' H 0.8311 0.4845 0.1344 0.034 Uiso 1 1 calc R . .
C3' C 0.9886(2) 0.6126(2) 0.12279(8) 0.0316(6) Uani 1 1 d . . .
H3' H 1.0494 0.5656 0.1036 0.038 Uiso 1 1 calc R . .
C4' C 0.8925(2) 0.9794(2) 0.19622(7) 0.0276(5) Uani 1 1 d . . .
C5' C 0.8144(3) 1.0903(2) 0.18843(8) 0.0356(6) Uani 1 1 d . . .
H5' H 0.7126 1.0864 0.1793 0.043 Uiso 1 1 calc R . .
C6' C 0.8824(3) 1.2065(2) 0.19382(9) 0.0440(7) Uani 1 1 d . . .
H6' H 0.8276 1.2818 0.1881 0.053 Uiso 1 1 calc R . .
C7' C 1.0303(3) 1.2134(2) 0.20751(9) 0.0437(7) Uani 1 1 d . . .
H7' H 1.0773 1.2930 0.2115 0.052 Uiso 1 1 calc R . .
C8' C 1.1083(3) 1.1046(3) 0.21527(9) 0.0423(7) Uani 1 1 d . . .
H8' H 1.2101 1.1091 0.2243 0.051 Uiso 1 1 calc R . .
C9' C 1.0410(3) 0.9880(2) 0.21018(8) 0.0357(6) Uani 1 1 d . . .
H9' H 1.0964 0.9133 0.2162 0.043 Uiso 1 1 calc R . .
C10' C 0.6587(2) 0.6264(2) 0.18863(7) 0.0258(5) Uani 1 1 d . . .
C11' C 0.4795(2) 0.4582(2) 0.19966(8) 0.0284(5) Uani 1 1 d . . .
C12' C 0.3421(2) 0.5345(2) 0.18741(9) 0.0420(7) Uani 1 1 d . . .
H12D H 0.3266 0.5347 0.1550 0.063 Uiso 1 1 calc R . .
H12E H 0.3551 0.6213 0.1980 0.063 Uiso 1 1 calc R . .
H12F H 0.2557 0.4967 0.2012 0.063 Uiso 1 1 calc R . .
C13' C 0.5109(3) 0.4538(2) 0.24925(8) 0.0367(6) Uani 1 1 d . . .
H13D H 0.4303 0.4089 0.2636 0.055 Uiso 1 1 calc R . .
H13E H 0.5179 0.5400 0.2609 0.055 Uiso 1 1 calc R . .
H13F H 0.6049 0.4095 0.2553 0.055 Uiso 1 1 calc R . .
C14' C 0.4688(3) 0.3270(2) 0.18028(9) 0.0423(7) Uani 1 1 d . . .
H14D H 0.4611 0.3324 0.1478 0.063 Uiso 1 1 calc R . .
H14E H 0.3806 0.2847 0.1914 0.063 Uiso 1 1 calc R . .
H14F H 0.5577 0.2788 0.1891 0.063 Uiso 1 1 calc R . .
