4-(4-Chloroanilinomethyl)-6-methylcoumarin
Kokila, M. K.; Jain, A.; Puttaraja; Kulkarni, M. V.; Shivaprakash, N. C.; Acta Crystallographica Section C 51 (1995) 2585–2586; doi:10.1107/S0108270195006263

data_2004225
_publ_section_title
;
 4-(4-Chloroanilinomethyl)-6-methylcoumarin
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2585
_journal_page_last               2586
_journal_paper_doi               10.1107/S0108270195006263
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H14 Cl N O2'
_chemical_formula_weight         299.77
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source
'Cromer & Mann (1968) and Stewart, Davidson & Simpson (1965)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.040(3)
_cell_length_b                   5.8040(10)
_cell_length_c                   17.728(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      50
_cell_measurement_theta_min      40
_cell_volume                     1444.6(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2903
_diffrn_reflns_theta_max         24.9
_diffrn_standards_interval_count 167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.26
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      1.37
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.41
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     246
_refine_ls_number_reflns         1300
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.623
_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         0.033
_reflns_number_observed          2218
_reflns_number_total             2530
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            cr1165.cif
_cod_data_source_block           cr1165a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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        1444.7(4)
_cod_database_code               2004225