Ethyl 6-ethoxy-10-(3-methoxypropyl)-9-methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0^2,7^]trideca-2,4,6-triene-13-carboxylate
Konovalova, I. S.; Zaremba, O. V.; Kovalenko, S. S.; Chernykh, V. P.; Kovalenko, S. M.; Baumer, V. N.; Shishkin, O. V.; Acta Crystallographica Section E 63 (2007) o4906–o4906; doi:10.1107/S1600536807061247

data_2216248
_publ_section_title
;Ethyl
 6-ethoxy-10-(3-methoxypropyl)-9-methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0^2,7^]trideca-2,4,6-triene-13-carboxylate
;
_journal_coeditor_code           BG2144
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4906
_journal_page_last               o4906
_journal_paper_doi               10.1107/S1600536807061247
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H28 N2 O5 S'
_chemical_formula_moiety         'C20 H28 N2 O5 S'
_chemical_formula_sum            'C20 H28 N2 O5 S'
_chemical_formula_weight         408.50
_chemical_name_systematic
;
Ethyl 6-ethoxy-10-(3-methoxypropyl)-9-methyl-11-thioxo-8-oxa-10,12-
diazatricyclo[7.3.1.0^2,7^]trideca-2,4,6-triene-13-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.354(13)
_cell_angle_beta                 109.709(13)
_cell_angle_gamma                100.096(12)
_cell_formula_units_Z            2
_cell_length_a                   9.7612(16)
_cell_length_b                   10.3405(17)
_cell_length_c                   12.309(2)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      8
_cell_volume                     1062.5(4)
_computing_cell_refinement       'P3 (Siemens,1989)'
_computing_data_collection       'P3 (Siemens,1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'XP (Siemens, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens P3/PC'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3927
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                2151
_reflns_number_total             3737
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2144.cif
_cod_data_source_block           I
_cod_database_code               2216248
_cod_database_fobs_code          2216248