Patchouli alcohol: 4α,8aβ,9,9-tetramethyl-3,4,4aβ,5,6β,7,8,8a-octahydro-1,6-methanonaphthalen-1β(2<i>H</i>)-ol
Inoue, Yutaka; IUCrData 2 (2017) x170189–; doi:10.1107/S2414314617001894

data_1545484
_publ_section_title
;
 Patchouli alcohol:
 4\a,8a\b,9,9-tetramethyl-3,4,4a\b,5,6\b,7,8,8a-octahydro-1,6-methanonaphthalen-1\b(2<i>H</i>)-ol
;
_journal_coeditor_code           SU4069
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170189
_journal_paper_doi               10.1107/S2414314617001894
_journal_volume                  2
_journal_year                    2017
_chemical_formula_moiety         'C15 H26 O'
_chemical_formula_sum            'C15 H26 O'
_chemical_formula_weight         222.37
_chemical_name_common            'Patchouli alcohol'
_chemical_name_systematic
;
4\a,8a\b,9,9-Tetramethyl-3,4,4a\b,5,6\b,7,8,8a-octahydro-1,6-\
methanonaphthalen-1\b(2<i>H</i>)-ol
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   16.2421(10)
_cell_length_b                   16.2421(10)
_cell_length_c                   8.9182(6)
_cell_measurement_reflns_used    6783
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      3.40
_cell_volume                     2037.5(2)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2015)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2015)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20092
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         3.393
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 616 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.4(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     150
_refine_ls_number_reflns         3098
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.1619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                2046
_reflns_number_total             3098
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            su4069sup1.cif
_cod_data_source_block           I
_cod_database_code               1545484
_cod_database_fobs_code          1545484
_shelx_hkl_checksum              68586
_shelx_res_checksum              13838