#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:17:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178378 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020034.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_4020034
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         'C15 H17 Br N2 O2 S'
_chemical_formula_sum            'C15 H17 Br N2 O2 S'
_chemical_formula_weight         369.28
_chemical_name_systematic
;
N-[4-Bromo-5-(hydroxyphenylmethyl)-thiazol-2-yl]-2,2-dimethylpropanamide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.716(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.693(2)
_cell_length_b                   7.4264(4)
_cell_length_c                   21.2705(16)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      15
_cell_volume                     3183.5(4)
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'Philips PW1100 four-circle'
_diffrn_measurement_method       theta-2theta-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  0.034
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3078
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.719
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Program XPREP'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       0.0008(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   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0409
_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)+(0.0714P)²+3.8605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                2290
_reflns_number_total             2766
_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      C2/c
_cod_database_code               4020034
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Br Br 0.47393(2) 0.13384(5) 0.05466(2) 0.0565(2) Uani 1 1 d . . .
S S 0.39620(4) 0.28221(11) 0.20880(4) 0.0377(2) Uani 1 1 d . . .
O1 O 0.35980(13) 0.1157(3) 0.30286(13) 0.0465(6) Uani 1 1 d . . .
O2 O 0.42305(15) 0.6307(3) 0.16146(14) 0.0505(7) Uani 1 1 d . . .
H2O H 0.429(2) 0.732(8) 0.146(3) 0.082(16) Uiso 1 1 d . . .
N1 N 0.43408(13) 0.0085(3) 0.15762(13) 0.0352(6) Uani 1 1 d . . .
N2 N 0.39768(14) -0.0730(4) 0.24393(15) 0.0400(7) Uani 1 1 d . . .
H2 H 0.4076 -0.1829 0.2391 0.048 Uiso 1 1 calc R . .
C1 C 0.41068(15) 0.0545(4) 0.20357(16) 0.0332(7) Uani 1 1 d . . .
C2 C 0.44052(16) 0.1594(4) 0.12396(16) 0.0321(7) Uani 1 1 d . . .
C3 C 0.42279(16) 0.3181(4) 0.14225(16) 0.0324(7) Uani 1 1 d . . .
C4 C 0.37028(15) -0.0388(4) 0.29114(16) 0.0340(7) Uani 1 1 d . . .
C5 C 0.35403(16) -0.2041(5) 0.32479(17) 0.0371(7) Uani 1 1 d . . .
C6 C 0.41709(19) -0.3135(5) 0.3590(2) 0.0527(10) Uani 1 1 d . . .
H6A H 0.4346 -0.3512 0.3257 0.079 Uiso 1 1 calc R . .
H6B H 0.4070 -0.4175 0.3802 0.079 Uiso 1 1 calc R . .
H6C H 0.4493 -0.2407 0.3925 0.079 Uiso 1 1 calc R . .
C7 C 0.3262(2) -0.1413(6) 0.3768(2) 0.0619(12) Uani 1 1 d . . .
H7A H 0.2868 -0.0715 0.3548 0.093 Uiso 1 1 calc R . .
H7B H 0.3586 -0.0687 0.4103 0.093 Uiso 1 1 calc R . .
H7C H 0.3156 -0.2441 0.3983 0.093 Uiso 1 1 calc R . .
C8 C 0.3029(2) -0.3186(6) 0.2705(2) 0.0624(11) Uani 1 1 d . . .
H8A H 0.2657 -0.2450 0.2450 0.094 Uiso 1 1 calc R . .
H8B H 0.2883 -0.4149 0.2916 0.094 Uiso 1 1 calc R . .
H8C H 0.3228 -0.3677 0.2407 0.094 Uiso 1 1 calc R . .
C9 C 0.42198(16) 0.5013(4) 0.11163(16) 0.0348(7) Uani 1 1 d . . .
H9 H 0.4629 0.5147 0.1027 0.042 Uiso 1 1 calc R . .
C10 C 0.36356(16) 0.5307(4) 0.04546(16) 0.0354(7) Uani 1 1 d . . .
C11 C 0.3735(2) 0.6197(4) -0.00703(19) 0.0467(9) Uani 1 1 d . . .
H11 H 0.4160 0.6565 -0.0021 0.056 Uiso 1 1 calc R . .
C12 C 0.3205(3) 0.6550(5) -0.0672(2) 0.0632(12) Uani 1 1 d . . .
H12 H 0.3275 0.7151 -0.1023 0.076 Uiso 1 1 calc R . .
C13 C 0.2581(2) 0.6008(6) -0.0743(2) 0.0647(12) Uani 1 1 d . . .
H13 H 0.2225 0.6255 -0.1142 0.078 Uiso 1 1 calc R . .
C14 C 0.2476(2) 0.5112(6) -0.0235(2) 0.0624(11) Uani 1 1 d . . .
H14 H 0.2050 0.4739 -0.0291 0.075 Uiso 1 1 calc R . .
C15 C 0.29984(17) 0.4751(5) 0.03639(19) 0.0485(9) Uani 1 1 d . . .
H15 H 0.2922 0.4131 0.0708 0.058 Uiso 1 1 calc R . .
