4,6,7,8,9,9a-Hexahydro-11<i>H</i>-pyrido[1,2-<i>a</i>]thieno[2,3-<i>e</i>][1,3]diazepin-11(10<i>H</i>)-one
Kožíšek, J.; Ulický, L.; Marchalín, S.; Žák, Z.; Decroix, B.; Acta Crystallographica Section C 51 (1995) 151–152; doi:10.1107/S0108270194001812

data_2010383
_publ_section_title
4,6,7,8,9,9a-Hexahydro-11<i>H</i>-pyrido[1,2-<i>a</i>]thieno[2,3-<i>e</i>][1,3]diazepin-11(10<i>H</i>)-one
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              151
_journal_page_last               152
_journal_paper_doi               10.1107/S0108270194001812
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C11 H14 N2 O S'
_chemical_formula_weight         222.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_type_scat_source           'SHELX76 for C, H, N, O, S'
_cell_angle_alpha                90
_cell_angle_beta                 92.78(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.028(7)
_cell_length_b                   5.256(2)
_cell_length_c                   23.022(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      17
_cell_volume                     1091.1(12)
_diffrn_measurement_device       'Kuma KM4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3204
_diffrn_reflns_theta_max         54
_diffrn_standards_decay_%        0.03
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.30
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      1.31(2)
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.32
_refine_ls_goodness_of_fit_obs   6.2
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2147
_refine_ls_R_factor_obs          0.0477
_refine_ls_shift/esd_max         0.033
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0560
_reflns_number_observed          2147
_reflns_number_total             2352
_reflns_observed_criterion       F~o~<4\s(F)
_cod_data_source_file            ka1048.cif
_cod_data_source_block           ka1048a
_cod_depositor_comments
;
 Changing the space group from '-P 2yac' to '-P 2yn' after consulting
 the original publication. All related space group information was
 changed accordingly.

 Antanas Vaitkus,
 2017-07-05
;
_cod_original_cell_volume        1091.2(6)
_cod_original_sg_symbol_Hall     '-P 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C11 H14 N2 O1 S1'
_cod_database_code               2010383