7-(4-Hydroxy-3-methoxyphenyl)-6-hydroxymethyl-4,10-dimethoxy-2,8-dipropyl-<i>cis</i>-6,7-dihydrodibenzo[<i>b</i>,<i>d</i>]oxepin-11-ol
Pajunen, Aarne; Pirkko Karhunen; Gösta Brunow; Acta Crystallographica Section C 54 (1998) 885–887; doi:10.1107/S0108270197019811

data_2007313
_publ_section_title
7-(4-Hydroxy-3-methoxyphenyl)-6-hydroxymethyl-4,10-dimethoxy-2,8-dipropyl-<i>cis</i>-6,7-dihydrodibenzo[<i>b</i>,<i>d</i>]oxepin-11-ol
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              885
_journal_page_last               887
_journal_paper_doi               10.1107/S0108270197019811
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C30 H36 O7'
_chemical_formula_structural     'C30 H36 O7'
_chemical_formula_sum            'C30 H36 O7'
_chemical_formula_weight         508.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.256(4)
_cell_length_b                   11.917(4)
_cell_length_c                   23.489(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      12.76
_cell_measurement_theta_min      8.14
_cell_volume                     2582.1(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1993b)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4765
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      1.31(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.927
_refine_ls_goodness_of_fit_obs   0.985
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_restrained_S_obs      0.985
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_obs          .064
_refine_ls_shift/esd_max         0.045
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1459P)^2^+1.2408P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.194
_refine_ls_wR_factor_obs         .181
_reflns_number_observed          3547
_reflns_number_total             4523
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1215.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1459P)^2^+1.2408P] 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^)+(0.1459P)^2^+1.2408P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007313