Isoavarol diacetate
Ilyin, Sergey G.; Shubina, Larisa K.; Stonik, Valentine A.; Antipin, Michael Yu.; Acta Crystallographica Section C 55 (1999) 266–268; doi:10.1107/S0108270198010993

data_2008121
_publ_section_title
;
 Isoavarol diacetate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              266
_journal_page_last               268
_journal_paper_doi               10.1107/S0108270198010993
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C25 H34 O4'
_chemical_formula_moiety         'C25 H34 O4'
_chemical_formula_sum            'C25 H34 O4'
_chemical_formula_weight         398.52
_chemical_melting_point          .406E-305
_chemical_name_common            'isoavarol diacetate'
_chemical_name_systematic
;
2-(perhydro-1,2,4a-trimethyl-5-methylene-1-naphthylmethyl)-p-phenylene
diacetate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4620(10)
_cell_length_b                   33.014(7)
_cell_length_c                   10.457(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     2227.2(7)
_computing_cell_refinement       'P2~1~ Diffractometer Program'
_computing_data_collection       'P2~1~ Diffractometer Program (Syntex, 1975)'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1991)'
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material  'CIFTAB in SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device_type  'Syntex P 21'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4113
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        2.8
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.400
_refine_ls_abs_structure_details Flack(1983)
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_coef       0.00468(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   3.555
_refine_ls_goodness_of_fit_ref   3.385
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         3722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.555
_refine_ls_restrained_S_obs      3.385
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/esd_mean        0.003
_refine_ls_shift/su_max          0.095
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.076
_refine_ls_wR_factor_ref         0.066
_reflns_number_observed          3195
_reflns_number_total             3722
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            av1024.cif
_cod_data_source_block           shubnb
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008121