Arborinol methyl ether from <i>Areca catechu</i> L.
He, Xixin; Li, Yajun; Zhang, Cuixian; Hu, Xiaopeng; Acta Crystallographica Section E 66 (2010) o2273–o2274; doi:10.1107/S1600536810030758

data_2227980
_publ_section_title
;
 Arborinol methyl ether from <i>Areca catechu</i> L.
;
_journal_coeditor_code           SI2282
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2273
_journal_page_last               o2274
_journal_paper_doi               10.1107/S1600536810030758
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C31 H52 O'
_chemical_formula_moiety         'C31 H52 O'
_chemical_formula_sum            'C31 H52 O'
_chemical_formula_weight         440.73
_chemical_name_common
;
Arborinol methyl ether
;
_chemical_name_systematic
;
3a-methoxyarbor-9(11)-ene
;
_space_group_IT_number           1
_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           SHELXL97
_cell_angle_alpha                96.812(3)
_cell_angle_beta                 91.079(3)
_cell_angle_gamma                114.397(4)
_cell_formula_units_Z            1
_cell_length_a                   6.2684(2)
_cell_length_b                   7.1162(3)
_cell_length_c                   16.0814(5)
_cell_measurement_reflns_used    11404
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      69.9006
_cell_measurement_theta_min      2.7725
_cell_volume                     646.85(5)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Version 1.9.5_c; Westrip,
2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 16.0356
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0114
_diffrn_reflns_av_sigmaI/netI    0.0085
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10247
_diffrn_reflns_theta_full        70.05
_diffrn_reflns_theta_max         70.05
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.65767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             246
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.175
_refine_ls_abs_structure_details 'Flack (1983), 1952 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4415
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.1188P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                4408
_reflns_number_total             4415
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2282.cif
_cod_data_source_block           I
_cod_original_cell_volume        646.86(4)
_cod_database_code               2227980
_cod_database_fobs_code          2227980