(6a<i>R</i>,10a<i>R</i>)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6<i>H</i>-benzo[<i>c</i>]chromen-1-yl 4-methylbenzenesulfonate
Gul, Waseem; Carvalho, Paulo; Berberich, David W.; Avery, Mitchell A.; ElSohly, Mahmoud A.; Acta Crystallographica Section E 64 (2008) o1686–; doi:10.1107/S1600536808022010

data_2219403
_publ_section_title
;(6a<i>R</i>,10a<i>R</i>)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6<i>H</i>-benzo[<i>c</i>]chromen-1-yl
 4-methylbenzenesulfonate
;
_journal_coeditor_code           NC2105
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1686
_journal_paper_doi               10.1107/S1600536808022010
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C28 H36 O4 S'
_chemical_formula_moiety         'C28 H36 O4 S'
_chemical_formula_sum            'C28 H36 O4 S'
_chemical_formula_weight         468.63
_chemical_name_common            p-Tosyl-THC
_chemical_name_systematic
;
(6aR,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6<i>H</i>-
benzo[<i>c</i>]chromen-1-yl 4-methylbenzenesulfonate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8759(2)
_cell_length_b                   13.2996(2)
_cell_length_c                   19.1500(3)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.43
_cell_measurement_theta_min      4.05
_cell_volume                     2515.27(7)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47731
_diffrn_reflns_theta_full        68.02
_diffrn_reflns_theta_max         68.02
_diffrn_reflns_theta_min         4.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.238
_refine_ls_abs_structure_details 'Flack (1983), 1965 Friedel pairs'
_refine_ls_abs_structure_Flack   0.023(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+0.4744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                4438
_reflns_number_total             4562
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2105.cif
_cod_data_source_block           I
_cod_database_code               2219403
_cod_database_fobs_code          2219403