Ethyl 6-nitro-2-phenylaminoimidazo[1,2-<i>a</i>]pyridine-3-carboxylate
David W Jeffery; Rolf H Prager; Max R Taylor; Acta Crystallographica Section E 57 (2001) o980–o982; doi:10.1107/S1600536801015574

data_2200758
_publ_section_title
;
 Ethyl 6-nitro-2-phenylaminoimidazo[1,2-<i>a</i>]pyridine-3-carboxylate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o980
_journal_page_last               o982
_journal_paper_doi               10.1107/S1600536801015574
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C16 H14 N4 O4'
_chemical_formula_moiety         'C16 H14 N4 O4'
_chemical_formula_sum            'C16 H14 N4 O4'
_chemical_formula_weight         326.31
_chemical_melting_point          201.0(10)
_chemical_name_systematic
;
Ethyl 6-nitro-2-phenylaminoimidazo[1,2-a]pyridine-3-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.380(10)
_cell_angle_beta                 92.300(10)
_cell_angle_gamma                110.070(10)
_cell_formula_units_Z            2
_cell_length_a                   7.868(4)
_cell_length_b                   8.489(4)
_cell_length_c                   12.281(6)
_cell_measurement_reflns_used    2508
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.7
_cell_volume                     739.2(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'Xtal3.7 ADDREF SORTRF (Hall et al., 2000)'
_computing_molecular_graphics    Xtal3.7
_computing_publication_material  'Xtal3.7 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.7 CRYLSQ'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .03
_diffrn_reflns_av_sigmaI/netI    .054
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9625
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .109
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          .57
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .035
_refine_diff_density_max         .35
_refine_diff_density_min         -.43
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.01
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .086
_refine_ls_R_factor_gt           .052
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^) + (0.04F~o~^2^)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .095
_refine_ls_wR_factor_ref         .088
_reflns_number_gt                2173
_reflns_number_total             2989
_reflns_threshold_expression     Fsqd>\s(Fsqd)
_cod_data_source_file            tk6038.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '200-202' was changed to '201.0(10)'
- 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 '200-202' was changed to '201.0(10)'
- the average value was taken and precision was estimated.

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

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 
;
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               2200758