5-(Isopropylamino)-8-methyl-2-quinolone
Sudha, L.; Subramanian, K.; Sivaraman, J.; Ramakrishnan, V. T.; Steiner, Th.; Koellner, G.; Acta Crystallographica Section C 51 (1995) 1026–1028; doi:10.1107/S0108270194012813

data_2003468
_publ_section_title
;
 5-(Isopropylamino)-8-methyl-2-quinolone
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1026
_journal_page_last               1028
_journal_paper_doi               10.1107/S0108270194012813
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C13 H16 N2 O'
_chemical_formula_weight         216
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 92.73(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.478(3)
_cell_length_b                   8.386(3)
_cell_length_c                   16.719(7)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    294
_cell_measurement_theta_max      22
_cell_measurement_theta_min      10
_cell_volume                     1187.3(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1979
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_density_meas      1.21
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.3261
_refine_diff_density_min         -0.2817
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1614
_refine_ls_R_factor_obs          0.0747
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=0.5895/[\s^2^(F) + 0.006344F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.089
_reflns_number_observed          1614
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            ka1096.cif
_cod_data_source_block           ka1096a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=0.5895/[\s^2^(F) +
0.006344F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=0.5895/[\s^2^(F) + 0.006344F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 H16 N2 O1'
_cod_database_code               2003468