4-(4-Ethoxyphenylamino)-2-oxo-1,2-dihydroquinoline
Rybakov, Victor B.; Chernyshev, Vladimir V.; Ukrainets, Igor V.; Bezugly, Peter A.; Sidorenko, Lyudmila V.; Skaif, Nicola; Acta Crystallographica Section E 57 (2001) o721–o722; doi:10.1107/S160053680101100X

data_2200562
_publ_section_title
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 4-(4-Ethoxyphenylamino)-2-oxo-1,2-dihydroquinoline
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o721
_journal_page_last               o722
_journal_paper_doi               10.1107/S160053680101100X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C17 H16 N2 O2'
_chemical_formula_sum            'C17 H16 N2 O2'
_chemical_formula_weight         280.32
_chemical_melting_point          835.1(10)
_chemical_name_systematic
' 4-(4-ethoxyphenylamino)-2-oxo-1,2-dihydroquinoline'
_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_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                105.85(4)
_cell_angle_beta                 93.44(3)
_cell_angle_gamma                106.89(3)
_cell_formula_units_Z            2
_cell_length_a                   7.075(3)
_cell_length_b                   8.783(5)
_cell_length_c                   12.469(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.7
_cell_measurement_theta_min      15.7
_cell_volume                     705.0(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'WinGX98 (Farrugia, 1998a)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1998b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2956
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  125
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             296
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .18
_refine_diff_density_max         .212
_refine_diff_density_min         -.198
_refine_ls_extinction_coef       .029(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2765
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          .049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .104
_reflns_number_gt                1912
_reflns_number_total             2765
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6028.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '561-563_C' was changed to
'835.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '561-563_C' was changed to
'835.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200562
_cod_database_fobs_code          2200562