3-(4-Nitroanilino)-2-cyclopenten-1-one
Huang, Kin-Shan; Stowell, Joseph G.; Byrn, Stephen R.; Acta Crystallographica Section C 53 (1997) 1717–1719; doi:10.1107/S0108270197007622

data_2006634
_publ_section_title
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 3-(4-Nitroanilino)-2-cyclopenten-1-one
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1717
_journal_page_last               1719
_journal_paper_doi               10.1107/S0108270197007622
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C11 H10 N2 O3'
_chemical_formula_sum            'C11 H10 N2 O3'
_chemical_formula_weight         218.21
_chemical_melting_point          513
_chemical_name_systematic        3-(4-Nitroanilino)cyclopent-2-en-1-one
_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
'International Tables for Crystallography (Vol. C)'
_cell_angle_alpha                90
_cell_angle_beta                 97.510(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2725(7)
_cell_length_b                   13.2730(10)
_cell_length_c                   9.5548(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      53
_cell_measurement_theta_min      40
_cell_volume                     1040.13(14)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and/or PLUTON (Spek, 1991)'
_computing_publication_material  'ORTEPII and/or PLUTON'
_computing_structure_refinement  SHELXL93
_computing_structure_solution    SHELXS86
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'profile data from \w--2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2269
_diffrn_reflns_theta_max         74.33
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not determined'
_exptl_crystal_description       needle
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       0.0055(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_hydrogen_treatment    'noref, except H1'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2123
_refine_ls_R_factor_obs          .045
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.2648P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .117
_reflns_number_observed          1434
_reflns_number_total             2123
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bk1319.cif
_cod_data_source_block           bk1319
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.2648P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0612P)^2^+0.2648P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1040.1(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006634