2'-Methoxy-5'-methoxycarbonylspiro[acridine-9(10<i>H</i>),4'(5'<i>H</i>)-thiazole]
Černák, J.; Kristian, P.; Bernát, J.; Lipkowski, J.; Acta Crystallographica Section C 51 (1995) 2397–2399; doi:10.1107/S0108270195006925

data_2004147
_publ_section_title
2'-Methoxy-5'-methoxycarbonylspiro[acridine-9(10<i>H</i>),4'(5'<i>H</i>)-thiazole]
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2397
_journal_page_last               2399
_journal_paper_doi               10.1107/S0108270195006925
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C18 H16 N2 O3 S'
_chemical_formula_sum            'C18 H16 N2 O3 S'
_chemical_formula_weight         340.396
_chemical_melting_point          .184E-183
_chemical_name_common            none
_chemical_name_systematic
;
 2'-Methoxy-5'-methoxycarbonylspiro[dihydroacridine-9(10H),4'-thiazoline]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.770(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7640(8)
_cell_length_b                   13.784(2)
_cell_length_c                   15.6920(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.2
_cell_measurement_theta_min      22.9
_cell_volume                     1631.1(3)
_computing_cell_refinement       'SDP Structure Determination Package'
_computing_data_collection
'SDP Structure Determination Package (B. A. Frenz & Associates Inc., 1985)'
_computing_data_reduction        'SDP Structure Determination Package'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  SHELXL-93
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3524
_diffrn_reflns_theta_max         76.43
_diffrn_reflns_theta_min         4.32
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_count 85
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.3862
_exptl_crystal_density_meas      1.38
_exptl_crystal_density_method
'flotation in n-hexane/tetrachloromethane mixture'
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             712.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.443
_refine_ls_extinction_coef       0.0025(5)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_obs          0.0538
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0898P)^2^+0.4401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1628
_refine_ls_wR_factor_obs         0.1445
_reflns_number_observed          2793
_reflns_number_total             3404
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ka1131.cif
_cod_data_source_block           spiro
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0898P)^2^+0.4401P] 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^)+(0.0898P)^2^+0.4401P] 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      'P 21/n'
_cod_database_code               2004147