(4a<i>R</i>,6a<i>S</i>,10a<i>R</i>,10b<i>S</i>)-7,7,10a-Trimethyl-1,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-2<i>H</i>-naphtho[2,1-<i>c</i>]pyran (Pyamber)
Evans, Gary B.; Gainsford, Graeme J.; Acta Crystallographica Section E 67 (2011) o2870–; doi:10.1107/S1600536811038694

data_2232525
_publ_section_title
;
 (4a<i>R</i>,6a<i>S</i>,10a<i>R</i>,10b<i>S</i>)-7,7,10a-Trimethyl-1,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-2<i>H</i>-naphtho[2,1-<i>c</i>]pyran
 (Pyamber)
;
_journal_coeditor_code           ZJ2024
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2870
_journal_paper_doi               10.1107/S1600536811038694
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H28 O'
_chemical_formula_moiety         'C16 H28 O'
_chemical_formula_sum            'C16 H28 O'
_chemical_formula_weight         236.38
_chemical_name_common
;
(8S)-12,17-Epoxy-13,14,15,16-tetranorlabdane (pyamber)
;
_chemical_name_systematic
;
(4a<i>R</i>,6a<i>S</i>,10a<i>R</i>,10b<i>S</i>)-7,7,10a-
Trimethyl-1,4,4a,5,6,6a,7,8,9,10,10a,10b-
dodecahydro-2<i>H</i>-naphtho[2,1-<i>c</i>]pyran
;
_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'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3497(2)
_cell_length_b                   11.1642(3)
_cell_length_c                   17.0758(12)
_cell_measurement_reflns_used    484
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.0
_cell_measurement_theta_min      6.6
_cell_volume                     1401.13(11)
_computing_cell_refinement
;
FSProcess in PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction
;
FSProcess in PROCESS-AUTO (Rigaku, 1998)
;
_computing_molecular_graphics
;
ORTEP in Wingx (Farrugia, 1999) and <i>Mercury</i>
(Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
;
Rigaku Spider
;
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator
;
Rigaku VariMax-HF Confocal Optical System
;
_diffrn_radiation_source
;
 Rigaku MM007 rotating anode
;
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5141
_diffrn_reflns_theta_full        58.93
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         6.53
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.124
_refine_ls_abs_structure_details 'Flack (1983), 780 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.4(4)
_refine_ls_extinction_coef       0.0066(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.0905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                1823
_reflns_number_total             1969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zj2024.cif
_cod_data_source_block           I
_cod_database_code               2232525
_cod_database_fobs_code          2232525