9,10-Dimethoxy-4-methyl-1,2-dihydro-1-azaanthracen-2-one (kalasinamide), a new azaanthracene alkaloid
Thinapong, Pongchan; Rangsiman, Orapin; Tuchinda, Patoomratana; Munyoo, Bamroong; Pohmakotr, Manat; Reutrakul, Vichai; Acta Crystallographica Section C 56 (2000) e309–e310; doi:10.1107/S0108270100008064

data_2011175
_publ_section_title
;
 9,10-Dimethoxy-4-methyl-1,2-dihydro-1-azaanthracen-2-one
 (kalasinamide), a new azaanthracene alkaloid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e309
_journal_page_last               e310
_journal_paper_doi               10.1107/S0108270100008064
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C16 H15 N O3'
_chemical_formula_sum            'C16 H15 N O3'
_chemical_formula_weight         269.300
_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(2)
_cell_angle_beta                 105.8(2)
_cell_angle_gamma                90.0(2)
_cell_formula_units_Z            4
_cell_length_a                   10.005(5)
_cell_length_b                   16.449(5)
_cell_length_c                   8.186(5)
_cell_measurement_reflns_used    9
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.7400
_cell_measurement_theta_min      8.8300
_cell_volume                     1296.3(17)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .961
_diffrn_measured_fraction_theta_max .961
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .70930
_diffrn_reflns_av_R_equivalents  .066
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9602
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.93
_diffrn_standards_decay_%        .813
_diffrn_standards_interval_time  2608
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          .250
_exptl_crystal_size_mid          .040
_exptl_crystal_size_min          .025
_refine_diff_density_max         .24
_refine_diff_density_min         -.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          .068
_refine_ls_R_factor_gt           .053
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.7373P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .163
_reflns_number_gt                1785
_reflns_number_total             2272
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0205.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.7373P] 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^)+(0.0824P)^2^+0.7373P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1297.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011175
_cod_database_fobs_code          2011175