Redetermination of germacrone type II based on single-crystal X-ray data
Meurer, Florian; Bodensteiner, Michael; Kolev, Iliyan; IUCrData 9 (2024) x240346–; doi:10.1107/S2414314624003468

data_1571497
_publ_section_title
;
 Redetermination of germacrone type II based on single-crystal X-ray data
;
_journal_coeditor_code           WM4211
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x240346
_journal_paper_doi               10.1107/S2414314624003468
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C15 H22 O'
_chemical_formula_moiety         'C15 H22 O'
_chemical_formula_sum            'C15 H22 O'
_chemical_formula_weight         218.341
_chemical_name_common            Germacrone
_chemical_name_systematic
;
(3<i>E</i>,7<i>E</i>)-3,7-Dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.169(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.6112(6)
_cell_length_b                   9.7565(2)
_cell_length_c                   10.3664(2)
_cell_measurement_reflns_used    7327
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.4920
_cell_measurement_theta_min      3.4880
_cell_volume                     2579.78(9)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
olex2.refine (Bourhis <i>et al.</i>,  2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9821
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13789
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         74.15
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       plate
_exptl_crystal_F_000             962.722
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.1497
_refine_diff_density_min         -0.1857
_refine_ls_goodness_of_fit_ref   1.0708
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0708
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                2244
_reflns_number_total             2579
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            wm4211.cif
_cod_data_source_block           I
_cod_original_cell_volume        2579.78(10)
_cod_database_code               1571497