5-Amino-8-methyl-1,2-dihydrothieno(and furo)[2,3-<i>h</i>][1,6]naphthyridines
Kingsford-Adaboh, R.; Kashino, S.; Sasaki, K.; Rouf, A. S. S.; Hirota, T.; Acta Crystallographica Section C 52 (1996) 372–375; doi:10.1107/S0108270195013035

data_2004468
_publ_section_title
;
 5-Amino-8-methyl-1,2-dihydrothieno(and
 furo)[2,3-<i>h</i>][1,6]naphthyridines
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              372
_journal_page_last               375
_journal_paper_doi               10.1107/S0108270195013035
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C11 H11 N3 S'
_chemical_formula_weight         217.29
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 98.16(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.04(1)
_cell_length_b                   9.572(4)
_cell_length_c                   10.680(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1016.0(12)
_computing_cell_refinement       RASAII
_computing_data_collection       'RASAII (Rigaku Corporation, 1990)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    MITHRIL
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2116
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.27
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       'g = 2.15 x 10^-6^'
_refine_ls_extinction_method     'I~corr~ = I~o~(1 + gI~c~)'
_refine_ls_goodness_of_fit_obs   1.49
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1230
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.11
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          1230
_reflns_number_total             2003
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1216.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1016.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004468