Crystal structure of diisobutyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate, C16H24O6
Li, Zhuang-Yu; Liu, E.; Liu, Xiao-Jing; Jian, Fang-Fang; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 665–666; doi:10.1515/ncrs-2019-0891

data_8105251
_publ_section_title
;
 Crystal structure of diisobutyl
 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate, C16H24O6
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              665
_journal_page_last               666
_journal_paper_doi               10.1515/ncrs-2019-0891
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C8 H12 O3'
_chemical_formula_sum            'C8 H12 O3'
_chemical_formula_weight         156.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_cell_angle_alpha                94.06(3)
_cell_angle_beta                 103.89(3)
_cell_angle_gamma                113.13(3)
_cell_formula_units_Z            2
_cell_length_a                   6.3410(13)
_cell_length_b                   7.3430(15)
_cell_length_c                   10.241(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(4)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      3.7
_cell_volume                     418.3(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      295.3
_diffrn_measured_fraction_theta_full 0.9829
_diffrn_measured_fraction_theta_max 0.9829
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1954
_diffrn_reflns_theta_full        26.9699
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9232
_exptl_absorpt_correction_T_min  0.8945
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.2398
_exptl_crystal_description       block
_exptl_crystal_F_000             168.1074
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.3571
_refine_diff_density_min         -0.2272
_refine_diff_density_rms         0.0662
_refine_ls_d_res_high            0.7836
_refine_ls_d_res_low             9.7700
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0824
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1786
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0820
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0981P)^2^+0.0438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1691
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1252
_reflns_number_total             1786
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            suppl_ncrs-2019-0891_suppl.cif
_cod_data_source_block           QJ0605
_cod_database_code               8105251
_olex2_refinement_description
;
1. Restrained distances
 C1-H1c
 0.96 with sigma of 0.01
;
_olex2_submission_special_instructions 'No special instructions were received'