(<i>E</i>)-6-Methoxy-3-(α-methoxybenzylidene)benzo[<i>b</i>]furan-2(3<i>H</i>)-one at 173K
Burke, Anthony J.; Schmalle, Helmut W.; Brady, Bernard A.; O'Sullivan, W. Ivo; Acta Crystallographica Section C 56 (2000) 484–486; doi:10.1107/S0108270100000731

data_2010824
_publ_section_title
;(<i>E</i>)-6-Methoxy-3-(\a-methoxybenzylidene)benzo[<i>b</i>]furan-2(3<i>H</i>)-one
 at 173K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              484
_journal_page_last               486
_journal_paper_doi               10.1107/S0108270100000731
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C17 H14 O4'
_chemical_formula_weight         282.28
_chemical_name_common            isoaurone
_chemical_name_systematic
;
(E)-6-Methoxy-3-(\a-methoxybenzylidene)benzo[b]furan-2(3H)-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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.632(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5235(8)
_cell_length_b                   7.1136(3)
_cell_length_c                   18.2587(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.7
_cell_volume                     1343.38(16)
_computing_cell_refinement       'IPDS software'
_computing_data_collection       'IPDS software (Stoe & Cie, 1999)'
_computing_data_reduction        'IPDS (Stoe & Cie, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 1990) and PLUTON (Spek, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .895
_diffrn_measured_fraction_theta_max .895
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       '\f oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .037
_diffrn_reflns_av_sigmaI/netI    .069
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13623
_diffrn_reflns_theta_full        30.29
_diffrn_reflns_theta_max         30.29
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count image
_diffrn_standards_interval_time  6
_diffrn_standards_number         'between 50 and 200'
_exptl_absorpt_coefficient_mu    .100
_exptl_absorpt_correction_T_max  .994
_exptl_absorpt_correction_T_min  .948
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          .54
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .06
_refine_diff_density_max         .223
_refine_diff_density_min         -.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3849
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .067
_reflns_number_gt                2237
_reflns_number_total             3849
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1387.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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_cell_volume        1343.38(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010824
_cod_database_fobs_code          2010824