Crystal structure of isopimara-7,15-dien-3-one, C20H30O
Dong, Ming-Hong; Ye, Jiang-Hai; Zhao, Chen-Liang; Zhou, Lang; Zou, Juan; Zhang, Jing-Jie; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1003–1005; doi:10.1515/ncrs-2020-0037

data_8105360
_publ_section_title
;
 Crystal structure of isopimara-7,15-dien-3-one, C20H30O
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1003
_journal_page_last               1005
_journal_paper_doi               10.1515/ncrs-2020-0037
_journal_volume                  235
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_sum            'C20 H30 O'
_chemical_formula_weight         286.44
_chemical_name_systematic        isopimara-7,15-dien-3-one
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                85.719(6)
_cell_angle_beta                 79.547(5)
_cell_angle_gamma                89.903(5)
_cell_formula_units_Z            2
_cell_length_a                   6.6084(9)
_cell_length_b                   10.8811(16)
_cell_length_c                   12.0845(16)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.552
_cell_measurement_theta_min      3.635
_cell_volume                     852.1(2)
_computing_cell_refinement       'SAINT (Brucker, 2012)[2]'
_computing_data_collection       'APEX2 (Brucker, 2012)[2]'
_computing_data_reduction        'SAINT (Brucker, 2012)[2]'
_computing_molecular_graphics    'Diamond 4.0[4]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)[1]'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)[3]'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_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            27636
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.552
_diffrn_reflns_theta_min         3.635
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 3170 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.722
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         8549
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.722
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0744
_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^)+(0.1622P)^2^+1.0212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1841
_refine_ls_wR_factor_ref         0.1953
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                7322
_reflns_number_total             8549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0037_suppl.cif
_cod_data_source_block           20190702DMHIA62_0m_a
_cod_database_code               8105360
_shelx_shelxl_version_number     2018/3