Crystal structure of Staudtienic acid, a diterpenoid from Staudtia kamerunensis Warb. (Myristicaceae)
Tonga Lembe, Jordan; Mphahlele, Precious Mokgadi; Kamdem Kengne, Michael Hermann; Jiyane, Pangaman; Djuidje Fotsing, Marthe Carine; Ardene, Charmaine; Mmutlane, Edwin Mpho; Ndinteh, Derek Tantoh; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024005000

data_2023202
_publ_section_title
;
 Crystal structure of Staudtienic acid, a diterpenoid from Staudtia
 kamerunensis Warb. (Myristicaceae)
;
_journal_coeditor_code           DJ2072
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024005000
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C20 H26 O2'
_chemical_formula_moiety         'C20 H26 O2'
_chemical_formula_sum            'C20 H26 O2'
_chemical_formula_weight         298.41
_chemical_name_common
;
Staudtienic acid
;
_chemical_name_systematic
'(1<i>S</i>,4a<i>S</i>,10a<i>R</i>)-1,4a-Dimethyl-7-(prop-2-en-1-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.396(3)
_cell_length_b                   20.248(4)
_cell_length_c                   8.9338(16)
_cell_measurement_reflns_used    2900
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      21.428
_cell_measurement_theta_min      2.296
_cell_volume                     3327.7(10)
_computing_cell_refinement
;
SAINT v8.34A (Bruker, 2014)
;
_computing_data_collection
;
APEX2 v2014.11-0 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT v8.34A (Bruker, 2014)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.98
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30395
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         2.280
_diffrn_source_current           50.0
_diffrn_source_power             1.5
_diffrn_source_voltage           30.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       rod
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.752
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.248
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1758 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -1.0(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         8260
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.2719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                5374
_reflns_number_total             8260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2072.cif
_cod_data_source_block           I
_cod_original_cell_volume        3327.8(10)
_cod_database_code               2023202
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.996
_shelx_hkl_checksum              41756
_shelx_res_checksum              61657