Crystal structure of the ethyl 2,4-dihydroxy-6-methylbenzoate from <i>Illicium difengpi</i> K.I.B et K.I.M.
Xiong, Huiping; Mao, Shilong; Lv, Qianzhou; Zhang, Ning; IUCrData 3 (2018) x181776–; doi:10.1107/S2414314618017765

data_1550386
_publ_section_title
;
 Crystal structure of the ethyl 2,4-dihydroxy-6-methylbenzoate from
 <i>Illicium difengpi</i> K.I.B et K.I.M.
;
_journal_coeditor_code           ZL4028
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x181776
_journal_paper_doi               10.1107/S2414314618017765
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C10 H12 O4'
_chemical_formula_moiety         'C10 H12 O4'
_chemical_formula_sum            'C10 H12 O4'
_chemical_formula_weight         196.20
_chemical_name_systematic
;
Ethyl 2,4-dihydroxy-6-methylbenzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 117.459(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.818(3)
_cell_length_b                   17.017(6)
_cell_length_c                   8.189(3)
_cell_measurement_reflns_used    878
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.425
_cell_measurement_theta_min      2.394
_cell_volume                     966.7(6)
_computing_cell_refinement
;
SMART (Bruker, 1997)
;
_computing_data_collection
;
SMART (Bruker, 1997)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 1999)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4542
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         2.394
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SAINT-Plus; Bruker, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       sheet
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2097
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0571
_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^)+(0.1019P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                1390
_reflns_number_total             2097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4028sup1.cif
_cod_data_source_block           I
_cod_database_code               1550386
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              66862
_shelx_res_checksum              91244