(3<i>R</i>,4a<i>S</i>,5<i>R</i>)-3-Hydroxy-5-isopropenyl-3,8-dimethyl-4,4a,5,6-tetrahydro-2(3<i>H</i>)-naphthalenone
Ellis, Dianne D.; Spek, Anthony L.; Acta Crystallographica Section C 57 (2001) 497–498; doi:10.1107/S0108270101002049

data_2011871
_publ_section_title
(3<i>R</i>,4a<i>S</i>,5<i>R</i>)-3-Hydroxy-5-isopropenyl-3,8-dimethyl-4,4a,5,6-tetrahydro-2(3<i>H</i>)-naphthalenone
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              497
_journal_page_last               498
_journal_paper_doi               10.1107/S0108270101002049
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C15 H20 O2'
_chemical_formula_sum            'C15 H20 O2'
_chemical_formula_weight         232.31
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6663(9)
_cell_length_b                   9.671(3)
_cell_length_c                   15.470(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     1296.6(5)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD4-Version 5 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4T'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0345
_diffrn_reflns_av_sigmaI/netI    .0404
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3441
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .37
_exptl_crystal_size_min          .20
_refine_diff_density_max         .206
_refine_diff_density_min         -.214
_refine_ls_abs_structure_details 'see experimental'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          .0491
_refine_ls_R_factor_gt           .0395
_refine_ls_shift/su_max          <0.002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.1030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1002
_reflns_number_gt                1457
_reflns_number_total             1720
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1617.cif
_cod_data_source_block           I
_cod_database_code               2011871
_cod_database_fobs_code          2011871