2-[(3<i>S</i>,3a<i>S</i>,5<i>R</i>,8<i>S</i>,8a<i>S</i>)-3,8-Dimethylhexahydro-1<i>H</i>,4<i>H</i>-3a,8a-epoxyazulen-5-yl]propan-2-ol
Burrett, Stacey; Taylor, Dennis K.; Tiekink, Edward R. T.; Acta Crystallographica Section E 70 (2014) o776–o777; doi:10.1107/S1600536814013543

data_2239696
_publ_section_title
;
 2-[(3<i>S</i>,3a<i>S</i>,5<i>R</i>,8<i>S</i>,8a<i>S</i>)-3,8-Dimethylhexahydro-1<i>H</i>,4<i>H</i>-3a,8a-epoxyazulen-5-yl]propan-2-ol
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o776
_journal_page_last               o777
_journal_paper_doi               10.1107/S1600536814013543
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H26 O2'
_chemical_formula_moiety         'C15 H26 O2'
_chemical_formula_sum            'C15 H26 O2'
_chemical_formula_weight         238.36
_chemical_name_systematic
2-[(3<i>S</i>,3a<i>S</i>,5<i>R</i>,8<i>S</i>,8a<i>S</i>)-3,8-Dimethylhexahydro-1<i>H</i>,4<i>H</i>-3a,8a-epoxyazulen-5-yl]propan-2-ol
_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'
_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                 90.579(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.44610(10)
_cell_length_b                   11.0289(2)
_cell_length_c                   33.7892(6)
_cell_measurement_reflns_used    16057
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.19
_cell_measurement_theta_min      2.16
_cell_volume                     2774.70(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            21600
_diffrn_reflns_theta_full        74.36
_diffrn_reflns_theta_max         74.36
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         10038
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1597P)^2^+8.6322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2759
_refine_ls_wR_factor_ref         0.2780
_reflns_number_gt                9883
_reflns_number_total             10038
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2742sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2774.71(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2239696
_cod_database_fobs_code          2239696