Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate
Akduran, Nurcan; Karakurt, Tuncay; Hökelek, Tuncer; Acta Crystallographica Section E 77 (2021) 686–691; doi:10.1107/S2056989021005661

data_2243845
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis, interaction energy, and
 DFT studies of cholesteryl heptanoate
;
_journal_coeditor_code           MW2174
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              686
_journal_page_last               691
_journal_paper_doi               10.1107/S2056989021005661
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C34 H58 O2'
_chemical_formula_moiety         'C34 H58 O2'
_chemical_formula_sum            'C34 H58 O2'
_chemical_formula_weight         498.80
_chemical_name_common            'Cholesteryl heptanoate'
_chemical_name_systematic        'Cholesteryl heptanoate'
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.306(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0622(3)
_cell_length_b                   9.2715(2)
_cell_length_c                   13.8140(4)
_cell_measurement_reflns_used    5761
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.20
_cell_volume                     1543.63(7)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2012)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2012)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2012)
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012) and PLATON (Spek,
2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker APEXII QUAZAR three-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15024
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         1.475
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_description       plate
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.221
_refine_ls_abs_structure_details
;
Flack <i>x</i>determined using 2417 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.3(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6805
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0614P)^2^+0.1758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                6079
_reflns_number_total             6805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2174sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2243845
_shelx_hkl_checksum              2544
_shelx_res_checksum              97737
_cod_database_fobs_code 2243845