X-ray crystallographic analysis of 2-acetylimino-3-isopropyl-5-methyl-4-phenyl-2,3-dihydro-1,3-thiazole
Declercq, J.-P.; De Kimpe, N.; Boelens, M.; Acta Crystallographica Section C 49 (1993) 1978–1980; doi:10.1107/S0108270193005669

data_2001238
_publ_section_title
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 X-ray crystallographic analysis of
 2-acetylimino-3-isopropyl-5-methyl-4-phenyl-2,3-dihydro-1,3-thiazole
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1978
_journal_page_last               1980
_journal_paper_doi               10.1107/S0108270193005669
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C15 H18 N2 O S'
_chemical_formula_sum            'C15 H18 N2 O S'
_chemical_formula_weight         274.4
_chemical_name_systematic
;
2-(N-acetyl)imino-3-isopropyl-5-methyl-4-phenyl-4-thiazoline
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.4540(10)
_cell_length_b                   7.3170(10)
_cell_length_c                   15.1810(10)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      6
_cell_volume                     1494.5(3)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'local program'
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_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
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_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Copper K\a'
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_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         67.5
_diffrn_reflns_theta_min         1.5
_diffrn_standard_refln_index_h   2
_diffrn_standard_refln_index_k   5
_diffrn_standard_refln_index_l   -3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.82
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    'refU; U common for all H atoms'
_refine_ls_matrix_type           full
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_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.021F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.072
_reflns_number_observed          1314
_reflns_number_total             1459
_reflns_observed_criterion       I>2.5sigma(I)
_cod_data_source_file            ab1085.cif
_cod_data_source_block           deki12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.021F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.021F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1494.5(2)
_cod_database_code               2001238