13,13a-Dihydro-13-methoxy-9-methyl-1-benzopyrano[4,3-<i>i</i>]dinaphtho[2,1-<i>c</i>;1',2'-<i>f</i>]-2,8-dioxabicyclo[3.3.1]nonane
Sahana, Sirin; Bandyopadhyay, Chandrakanta; Chaudhuri, Siddhartha; Acta Crystallographica Section C 56 (2000) 1450–1451; doi:10.1107/S010827010001180X

data_2011670
_publ_section_title
13,13a-Dihydro-13-methoxy-9-methyl-1-benzopyrano[4,3-<i>i</i>]dinaphtho[2,1-<i>c</i>;1',2'-<i>f</i>]-2,8-dioxabicyclo[3.3.1]nonane
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1450
_journal_page_last               1451
_journal_paper_doi               10.1107/S010827010001180X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C32 H24 O4'
_chemical_formula_sum            'C32 H24 O4'
_chemical_formula_weight         472.51
_chemical_melting_point          521.15
_chemical_name_systematic
;
 13,13a-Dihydro-9-methyl-13-methoxy-1-benzopyrano[4,3-i]-
 dinaphtho[2,1-c;1',2'-f]-2,8-dioxabicyclo[3,3,1]nonane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.23(6)
_cell_angle_beta                 114.58(3)
_cell_angle_gamma                100.64(6)
_cell_formula_units_Z            2
_cell_length_a                   10.191(7)
_cell_length_b                   10.963(10)
_cell_length_c                   12.6210(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     1192.7(16)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX  (Gabe et al., 1989)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .970
_diffrn_measured_fraction_theta_max .970
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0183
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4396
_diffrn_reflns_theta_full        69.95
_diffrn_reflns_theta_max         69.95
_diffrn_reflns_theta_min         4.07
_diffrn_standards_decay_%        0.3%
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .689
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             496
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .23
_refine_diff_density_max         .214
_refine_diff_density_min         -.215
_refine_ls_extinction_coef       .0060(19)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          .0614
_refine_ls_R_factor_gt           .0504
_refine_ls_shift/su_max          .030
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0968P)^2^+0.1715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1514
_reflns_number_gt                3505
_reflns_number_total             4396
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vj1108.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '248\%' was changed to '521.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '248\%' was changed to '521.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1192.7(14)
_cod_database_code               2011670