10,12,12-Tris(3,3-dimethylallyl)-6,7-dihydroxy-2,2,9-trimethyl-1<i>H</i>-pyrano[2,3-<i>b</i>]anthracen-5(12<i>H</i>)-one
Simeon F. Kouam; M. Iqbal Choudhary; Atta-ur-Rahman; Shazia Anjum; Shamsher Ali; Acta Crystallographica Section E 61 (2005) o3545–o3547; doi:10.1107/S1600536805031223

data_2207179
_publ_section_title
10,12,12-Tris(3,3-dimethylallyl)-6,7-dihydroxy-2,2,9-trimethyl-1<i>H</i>-pyrano[2,3-<i>b</i>]anthracen-5(12<i>H</i>)-one
_journal_coeditor_code           CI6660
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3545
_journal_page_last               o3547
_journal_paper_doi               10.1107/S1600536805031223
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C35 H42 O4'
_chemical_formula_moiety         'C35 H42 O4'
_chemical_formula_sum            'C35 H42 O4'
_chemical_formula_weight         526.69
_chemical_melting_point          .395E-305
_chemical_name_common            'Harunmadagacarin B'
_chemical_name_systematic
;
10,12,12-Tris(3,3-dimethylallyl)-6,7-dihydroxy-2,2,9-
trimethyl-1H-pyrano[2,3-b]anthracen-5(12H)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.8690(10)
_cell_angle_beta                 83.7370(10)
_cell_angle_gamma                70.9300(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4790(4)
_cell_length_b                   12.2440(5)
_cell_length_c                   13.9979(6)
_cell_measurement_reflns_used    10469
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.8
_cell_volume                     1488.23(11)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14446
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0635P)^2^+0.3259P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                4278
_reflns_number_total             5239
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6660.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               2207179
_cod_database_fobs_code          2207179