7-Ethylamino-4-(trifluoromethyl)coumarin
Jerry P. Jasinski; John M. Jasinski; Yu Li; Daniel J. Crosby; Acta Crystallographica Section E 59 (2003) o153–o154; doi:10.1107/S1600536803000709

data_2202142
_publ_section_title
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 7-Ethylamino-4-(trifluoromethyl)coumarin
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o153
_journal_page_last               o154
_journal_paper_doi               10.1107/S1600536803000709
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C12 H10 F3 N O2'
_chemical_formula_moiety         'C12 H10 F3 N O2'
_chemical_formula_sum            'C12 H10 F3 N O2'
_chemical_formula_weight         257.21
_chemical_name_common            'Coumarin 500'
_chemical_name_systematic
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7-ethylamino-4-trifluoromethyl coumarin
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELX-97
_cell_angle_alpha                93.303(18)
_cell_angle_beta                 100.25(3)
_cell_angle_gamma                99.14(3)
_cell_formula_units_Z            2
_cell_length_a                   10.567(6)
_cell_length_b                   11.856(2)
_cell_length_c                   4.6321(11)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      39.43
_cell_measurement_theta_min      30.23
_cell_volume                     561.6(4)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
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_computing_data_collection
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MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1998)
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_computing_data_reduction
;
TEXSAN ((Molecular Structure Corporation, 1998)
;
_computing_molecular_graphics
;
TEXSAN
;
_computing_publication_material
;
TEXSAN
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.1946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3292
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        2.16
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.8870
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3126
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.2596
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0477P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1677
_reflns_number_gt                965
_reflns_number_total             3126
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6124.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2202142
_cod_database_fobs_code          2202142