Tetrahydro-6-methyl-1<i>H</i>,3<i>H</i>-thieno[3,4-<i>b</i>]pyrrol-2-one, an Analogue of Biotin
Mackay, M. F.; Henderson, S. A.; Savage, G. P.; Acta Crystallographica Section C 51 (1995) 2673–2674; doi:10.1107/S0108270195008912

data_2004322
_publ_section_title
;
 Tetrahydro-6-methyl-1<i>H</i>,3<i>H</i>-thieno[3,4-<i>b</i>]pyrrol-2-one,
 an Analogue of Biotin
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2673
_journal_page_last               2674
_journal_paper_doi               10.1107/S0108270195008912
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         ' C7 H11 N O S'
_chemical_formula_sum            'C7 H11 N O S'
_chemical_formula_weight         157.2
_chemical_name_systematic
;
 Tetrahydro-6-methyl-1H-thieno[3,4-b]pyrrol-2(3H)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_alpha                101.60(1)
_cell_angle_beta                 90.43(1)
_cell_angle_gamma                102.40(1)
_cell_formula_units_Z            2
_cell_length_a                   11.119(1)
_cell_length_b                   6.368(1)
_cell_length_c                   5.582(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292(1)
_cell_measurement_theta_max      65.0
_cell_measurement_theta_min      4.1
_cell_volume                     377.60(10)
_computing_cell_refinement       'Rigaku AFC software'
_computing_data_collection       'Rigaku AFC software'
_computing_data_reduction        'Rigaku AFC software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
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'SHELXL93 (Sheldrick, 1993). Calculations were performed on a VAX8800 computer'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
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_diffrn_standards_decay_%        >1.5
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_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F) + 0.00036F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
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_reflns_observed_criterion       >3sigma(F)
_cod_data_source_file            ta1030.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F) + 0.00036F^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(F) +
0.00036F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        377.6(1)
_cod_database_code               2004322