(3a<i>S</i>^*^,9b<i>S</i>^*^)-(±)-3a,9b-Dihydro-2,9b-dimethylthiazolo[5,4-<i>c</i>]quinolin-4(5<i>H</i>)-one
Dao, D. C.; Ferguson, G.; Acta Crystallographica Section C 51 (1995) 1823–1825; doi:10.1107/S0108270195007311

data_2003937
_publ_section_title
(3a<i>S</i>^*^,9b<i>S</i>^*^)-(+-)-3a,9b-Dihydro-2,9b-dimethylthiazolo[5,4-<i>c</i>]quinolin-4(5<i>H</i>)-one
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1823
_journal_page_last               1825
_journal_paper_doi               10.1107/S0108270195007311
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'synthesized by the authors, see text'
_chemical_formula_moiety         'C12 H12 N2 O S'
_chemical_formula_sum            'C12 H12 N2 O S'
_chemical_formula_weight         232.30
_chemical_name_common
'3a,9b-Dihydro-2,9b-dimethylthiazolo[5,4-c]quinolin-4(5H)-one cis-isomer'
_chemical_name_systematic
;
(3aS^*^,9bS^*^)-(+-)-3a,9b-Dihydro-2,9b-dimethylthiazolo[5,4-c]
quinolin-4(5H)-one
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.032(4)
_cell_length_b                   8.109(2)
_cell_length_c                   24.014(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      12.75
_cell_measurement_theta_min      9.55
_cell_volume                     4628.7(15)
_computing_cell_refinement       'Enraf-Nonius SET4 and CELDIM'
_computing_data_collection       'Enraf-Nonius CAD4 (Enraf-Nonius 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94, PLATON (Spek, 1994a) and PLUTON (Spek, 1994b)'
_computing_publication_material  'NRCVAX94, SHELXL93  and WordPerfect'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      294(1),
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -030
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5135
_diffrn_reflns_theta_max         26.9
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        'no decay, variation 0.5'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .259
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .13
_refine_diff_density_max         .278
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.202
_refine_ls_hydrogen_treatment
;H atoms treated using a riding model (SHELXL defaults, C-H 0.93 to
0.98, N-H 0.86\%A)
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.202
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_obs          .0367
_refine_ls_shift/esd_max         .004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0627P)^2^+1.6815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1134
_refine_ls_wR_factor_obs         .1062
_reflns_number_observed          3543
_reflns_number_total             5024
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            na1185.cif
_cod_data_source_block           89-4uni
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0627P)^2^+1.6815P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0627P)^2^+1.6815P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003937