Crystal structure and Hirshfeld surface analysis of the methanol solvate of sclareol, a labdane-type diterpenoid
Bibi, Memoona; Choudhary, M. Iqbal; Yousuf, Sammer; Acta Crystallographica Section E Crystallographic Communications 76 (2020) 294–; doi:10.1107/S2056989020001474

data_2021971
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of the methanol solvate
 of sclareol, a labdane-type diterpenoid
;
_journal_coeditor_code           HB7890
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              294
_journal_paper_doi               10.1107/S2056989020001474
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_iupac          'C20 H36 O2, C H4 O'
_chemical_formula_moiety         'C20 H36 O2, C H4 O'
_chemical_formula_sum            'C21 H40 O3'
_chemical_formula_weight         340.53
_chemical_name_common
;
Sclareol methanol monosolvate
;
_chemical_name_systematic
'(3<i>S</i>)-4-[(<i>S</i>)-3-Hydroxy-3-methylpent-4-en-1-yl]-3,4a,8,8-tetramethyldecahydronaphthalen-3-ol methanol monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                84.302(2)
_cell_angle_beta                 80.846(2)
_cell_angle_gamma                80.909(2)
_cell_formula_units_Z            2
_cell_length_a                   6.1728(3)
_cell_length_b                   12.3721(6)
_cell_length_c                   13.6788(7)
_cell_measurement_reflns_used    9050
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.29
_cell_measurement_theta_min      7.75
_cell_volume                     1015.45(9)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28545
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.220
_diffrn_reflns_theta_min         5.078
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_description       block
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.207
_refine_ls_abs_structure_Flack   0.16(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7074
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+0.2189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                7020
_reflns_number_total             7074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7890sup1.cif
_cod_data_source_block           I
_cod_database_code               2021971
_cod_database_fobs_code          2021971
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.931
_shelx_hkl_checksum              39403
_shelx_res_checksum              46640