<i>S</i>-2-(Adamant-1-yl)-4-methylphenyl <i>N</i>,<i>N</i>-dimethylthiocarbamate
Huerta, Raúl; Castillo, Ivan; Hernández-Ortega, Simón; Acta Crystallographica Section E 64 (2008) o323–o323; doi:10.1107/S1600536807066603

data_2217073
_publ_section_title
;
 <i>S</i>-2-(Adamant-1-yl)-4-methylphenyl
 <i>N</i>,<i>N</i>-dimethylthiocarbamate
;
_journal_coeditor_code           GW2030
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o323
_journal_page_last               o323
_journal_paper_doi               10.1107/S1600536807066603
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H27 N O S'
_chemical_formula_moiety         'C20 H27 N O S'
_chemical_formula_sum            'C20 H27 N O S'
_chemical_formula_weight         329.49
_chemical_melting_point          .407E-305
_chemical_name_systematic
;
<i>S</i>-2-(Adamant-1-yl)-4-methylphenyl
<i>N</i>,<i>N</i>-dimethylthiocarbamate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.287(2)
_cell_angle_beta                 103.753(2)
_cell_angle_gamma                103.025(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6161(7)
_cell_length_b                   11.2113(12)
_cell_length_c                   13.2231(14)
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_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.80
_cell_volume                     895.40(17)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0441
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_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7346
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1202
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2030.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'No' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        895.40(16)
_cod_original_sg_symbol_H-M      ' P -1'
_cod_database_code               2217073
_cod_database_fobs_code          2217073