<i>rac</i>-Eudesm-7(11)-en-4-ol
Dachriyanus; Amri Bakhtiar; Sargent, Melvyn V.; Skelton, Brian W.; White, Allan H.; Acta Crystallographica Section C 60 (2004) o503–o504; doi:10.1107/S0108270104012922

data_2014282
_publ_section_title
;
 <i>rac</i>-Eudesm-7(11)-en-4-ol
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o503
_journal_page_last               o504
_journal_paper_doi               10.1107/S0108270104012922
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C15 H26 O1'
_chemical_formula_moiety         'C15 H26 O1'
_chemical_formula_sum            'C15 H26 O'
_chemical_formula_weight         222.37
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.412(6)
_cell_angle_beta                 110.196(6)
_cell_angle_gamma                95.100(6)
_cell_formula_units_Z            4
_cell_length_a                   9.967(4)
_cell_length_b                   9.973(3)
_cell_length_c                   14.130(5)
_cell_measurement_reflns_used    1561
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      2.4
_cell_volume                     1297.6(8)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  'BONDLA and CIFIO in Xtal3.5'
_computing_structure_refinement  'CRYLSQ in Xtal3.5'
_computing_structure_solution
;
Xtal3.5 (Hall et al., 1995)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .040
_diffrn_reflns_av_sigmaI/netI    .128
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9815
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .068
_exptl_absorpt_correction_T_max  .97
_exptl_absorpt_correction_T_min  .710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             496
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .08
_refine_diff_density_max         .409
_refine_diff_density_min         -.491
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.06
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .112
_refine_ls_R_factor_gt           .067
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/(\s^2^(F) + 0.37F^2^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .168
_refine_ls_wR_factor_ref         .168
_reflns_number_gt                2639
_reflns_number_total             4327
_reflns_threshold_expression     'I > 2.00 \s(I)'
_cod_data_source_file            ta1451.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C15 H26 O1'
_cod_database_code               2014282
_cod_database_fobs_code          2014282