Crystal structure of diisopropyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate, C14H20O6
Li, Zhuang-Yu; Liu, E.; Liu, Xiao-Jing; Jian, Fang-Fang; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 679–680; doi:10.1515/ncrs-2019-0895

data_8105255
_publ_section_title
;
 Crystal structure of diisopropyl
 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate, C14H20O6
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              679
_journal_page_last               680
_journal_paper_doi               10.1515/ncrs-2019-0895
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C7 H10 O3'
_chemical_formula_sum            'C7 H10 O3'
_chemical_formula_weight         142.16
_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
_atom_sites_solution_primary     direct
_cell_angle_alpha                107.08(3)
_cell_angle_beta                 106.43(3)
_cell_angle_gamma                107.37(3)
_cell_formula_units_Z            2
_cell_length_a                   6.4270(13)
_cell_length_b                   8.3458(17)
_cell_length_c                   8.4120(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      16
_cell_measurement_theta_min      4.6
_cell_volume                     376.2(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      294.0
_diffrn_measured_fraction_theta_full 0.9849
_diffrn_measured_fraction_theta_max 0.9849
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1764
_diffrn_reflns_theta_full        24.9958
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9312
_exptl_absorpt_correction_T_min  0.9045
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.2549
_exptl_crystal_description       block
_exptl_crystal_F_000             152.1023
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.2586
_refine_diff_density_min         -0.2257
_refine_diff_density_rms         0.0574
_refine_ls_d_res_high            0.8410
_refine_ls_d_res_low             7.3481
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.1001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1305
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.0919
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0521
_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^)+(0.1099P)^2^+0.0055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1541
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1039
_reflns_number_total             1305
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            suppl_ncrs-2019-0895_suppl.cif
_cod_data_source_block           QJ0621
_cod_database_code               8105255
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C3 \\sim O1 \\sim C1 \\sim C2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C3(H3a)
3.b Me refined with riding coordinates:
 C2(H2a,H2b,H2c)
;
_olex2_submission_special_instructions 'No special instructions were received'