1-Methylbenzothiazolinospiro-2,3'-(2-methyl[3<i>H</i>]phenanthr[9,10-<i>b</i>][1,4]oxazine) and 1-Methylbenzothiazolinospiro-2,3'-(2'-methyl[3<i>H</i>]naphth[2,1-<i>b</i>][1,4]oxazine)
Xiaodong Sun; Yongchao Liang; Meigong Fan; Edward T. Knobbe; Elizabeth M. Holt; Acta Crystallographica Section C 53 (1997) 820–823; doi:10.1107/S0108270197000012

data_2006245
_publ_section_title
;1-Methylbenzothiazolinospiro-2,3'-(2-methyl[3<i>H</i>]phenanthr[9,10-<i>b</i>][1,4]oxazine)
 and
 1-Methylbenzothiazolinospiro-2,3'-(2'-methyl[3<i>H</i>]naphth[2,1-<i>b</i>][1,4]oxazine)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              820
_journal_page_last               823
_journal_paper_doi               10.1107/S0108270197000012
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C20 H16 N2 O S'
_chemical_formula_sum            'C20 H16 N2 O S'
_chemical_formula_weight         332.4
_chemical_name_systematic
;
1-methylbenzothiazolinospiro-2,3'-(2'-methyl-[3H]naphth[2,1-b][1,4]oxazine)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.16(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.237(3)
_cell_length_b                   13.364(7)
_cell_length_c                   12.296(7)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.83
_cell_measurement_theta_min      3.65
_cell_volume                     1644.4(14)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  SHELXS86
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex P4 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5946
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.0001
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red--orange
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       cube
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.1
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5946
_refine_ls_R_factor_obs          .0462
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w^-1^ = \s^2^2(F)+ 0.0008F~o~^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0541
_reflns_number_observed          1909
_reflns_number_total             4792
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            pa1249.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w^-1^ = \s^2^2(F)+
0.0008F~o~^2^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w^-1^ = \s^2^2(F)+ 0.0008F~o~^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1646.6(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006245