rac-2-{3-[1-(Acetyloxy)ethyl]-2,2-dimethylcyclobutyl}acetic acid
Schollmeyer, Dieter; Jirsch, Paul; Detert, Heiner; IUCrData 9 (2024) x241144–; doi:10.1107/S2414314624011441

data_1573386
_publ_section_title
;
 rac-2-{3-[1-(Acetyloxy)ethyl]-2,2-dimethylcyclobutyl}acetic acid
;
_journal_coeditor_code           BT4161
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x241144
_journal_paper_doi               10.1107/S2414314624011441
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C12 H20 O4'
_chemical_formula_moiety         'C12 H20 O4'
_chemical_formula_sum            'C12 H20 O4'
_chemical_formula_weight         228.28
_chemical_name_systematic
;
<i>rac</i>-2-{3-[1-(Acetyloxy)ethyl]-2,2-dimethylcyclobutyl}acetic acid
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 94.254(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.8411(4)
_cell_length_b                   12.3319(5)
_cell_length_c                   21.0912(10)
_cell_measurement_reflns_used    9202
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.65
_cell_volume                     2552.56(19)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (Stoe & Cie, 2020)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (Stoe & Cie, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.77.0.0 (Stoe & Cie, 2020)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6713
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.883
_diffrn_reflns_theta_min         2.652
_diffrn_source                   'sealed X-ray tube, 12x0.4mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_correction_T_min  0.9658
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
[X-Red32 (Stoe & Cie, 2020), absorption correction by Gaussian
integration
(Coppens, 1970)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0554P)^2^+1.7460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                2607
_reflns_number_total             3019
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4161.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1573386
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              72032
_shelx_res_checksum              14621