Crystal structures of dimethyl 5-iodoisophthalate and dimethyl 5-ethynylisophthalate
Hauptvogel, Ines; Seichter, Wilhelm; Weber, Edwin; Acta Crystallographica Section E 74 (2018) 1093–1096; doi:10.1107/S205698901800912X

data_2242565
_publ_section_title
;
 Crystal structures of dimethyl 5-iodoisophthalate and dimethyl
 5-ethynylisophthalate
;
_journal_coeditor_code           ZL2732
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1093
_journal_page_last               1096
_journal_paper_doi               10.1107/S205698901800912X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C12 H10 O4'
_chemical_formula_moiety         'C12 H10 O4'
_chemical_formula_sum            'C12 H10 O4'
_chemical_formula_weight         218.20
_chemical_name_common
;
Dimethyl 5-ethynylisophthalate
;
_chemical_name_systematic
;
1,3-Dimethyl 1-ethynylcyclohexa-3,5-diene-1,3-dicarboxylate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1206(5)
_cell_length_b                   6.6219(4)
_cell_length_c                   16.3658(8)
_cell_measurement_reflns_used    2950
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.37
_cell_volume                     1096.80(10)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12397
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.946
_diffrn_reflns_theta_min         2.489
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9901
_exptl_absorpt_correction_T_min  0.9478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008a)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       column
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0486P)^2^+0.2932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                932
_reflns_number_total             1292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2732sup1.cif
_cod_data_source_block           II
_cod_database_code               2242565
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              89043
_shelx_res_checksum              38582
_cod_database_fobs_code 2242565