Epimers with distinct mechanical behaviours
Khandavilli, Udaya B. Rao; Buckley, Aoife M.; Maguire, Anita R.; Kiran, Mangalampalli S. R. N.; Ramamurty, Upadrasta; Lawrence, Simon E.; CrystEngComm 23 (2021) 5848–5855; doi:10.1039/D0CE01723J

data_7242356
_publ_section_title
;
 Epimers with distinct mechanical behaviours
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5848
_journal_page_last               5855
_journal_paper_doi               10.1039/D0CE01723J
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H36 O3'
_chemical_formula_sum            'C26 H36 O3'
_chemical_formula_weight         396.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-15 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.0290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8941(2)
_cell_length_b                   11.0810(3)
_cell_length_c                   25.5820(7)
_cell_measurement_reflns_used    9501
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.5162
_cell_measurement_theta_min      5.9159
_cell_volume                     2517.72(11)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker AXS Kappa APEX II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23966
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.175
_diffrn_reflns_theta_max         67.175
_diffrn_reflns_theta_min         1.729
_diffrn_source                   'Incoatec Microfocus X-ray Source I\mS'
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 3568 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8567
_refine_ls_number_restraints     256
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0875
_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^)+(0.1722P)^2^+0.6172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.2544
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                8170
_reflns_number_total             8567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01723j2.cif
_cod_data_source_block           4a_tertbutyl_brittle
_cod_depositor_comments
'Adding full bibliography for 7242352--7242359.cif.'
_cod_original_cell_volume        2517.73(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7242356
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.920
_shelx_res_checksum              687