4-Chloro-2-(4-oxopent-2-en-2-ylamino)phenol
Arici, Cengiz; Tahir, M. Nawaz; Ülkü, Dinçer; Atakol, Orhan; Acta Crystallographica Section C 55 (1999) 1691–1692; doi:10.1107/S0108270199008501

data_2009074
_publ_section_title
;
 4-Chloro-2-(4-oxopent-2-en-2-ylamino)phenol
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1691
_journal_page_last               1692
_journal_paper_doi               10.1107/S0108270199008501
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C11 H12 Cl N O2'
_chemical_formula_sum            'C11 H12 Cl N O2'
_chemical_formula_weight         225.677
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 115.830(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1911(11)
_cell_length_b                   11.3039(13)
_cell_length_c                   11.0983(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      20.92
_cell_measurement_theta_min      11.47
_cell_volume                     1150.8(2)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON99 (Spek, 1999)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SIR (Giacovazzo, 1980)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2265
_diffrn_reflns_theta_max         25.04
_diffrn_standards_decay_%        -1.16
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   'emprical via \y scans (Fair, 1990)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1557
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\sF^2^ + (0.02F)^2^ + 1.0], except w = 0 if F^2^ < 3\sF^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.045
_reflns_number_gt                1557
_reflns_number_total             2019
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sk1291.cif
_cod_data_source_block           ORCECL
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\sF^2^ + (0.02F)^2^ +
1.0], except w = 0 if F^2^ < 3\sF^2^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\sF^2^ + (0.02F)^2^ + 1.0], except w = 0 if F^2^ <
3\sF^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2009074