7-Hydroxyflavanone (I) and 7-Ethoxycarbonylmethoxyflavanone (II)
Kendi, E.; Özbey, S.; Ertan, R.; Fun, H.-K.; Yip, B.-C.; Acta Crystallographica Section C 51 (1995) 1880–1883; doi:10.1107/S0108270195002940

data_2003847
_publ_section_title
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 7-Hydroxyflavanone (I) and 7-Ethoxycarbonylmethoxyflavanone (II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1880
_journal_page_last               1883
_journal_paper_doi               10.1107/S0108270195002940
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C19 H18 O5'
_chemical_formula_sum            'C19 H18 O5'
_chemical_formula_weight         326.3
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.48(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.238(3)
_cell_length_b                   7.822(3)
_cell_length_c                   29.518(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     1671.1(12)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2444
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.016
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   ABSORB_(Ugozzoli,_1987)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       needle
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.06
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     266
_refine_ls_number_reflns         1375
_refine_ls_R_factor_obs          0.0528
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0474
_reflns_number_observed          1375
_reflns_number_total             2199
_reflns_observed_criterion       >4\s(F)
_cod_data_source_file            ab1213.cif
_cod_data_source_block           ab1213b
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1' was changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003847