Crystal structure and Hirshfeld surface analysis of diethyl 5-(2-cyanophenoxy)isophthalate
Muslim, Mohd; Ali, Arif; Kamaal, Saima; Ahmad, Musheer; Afzal, Mohd; Plutenko, Maksym O.; Acta Crystallographica Section E 76 (2020) 905–908; doi:10.1107/S2056989020004508

data_2243405
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of diethyl
 5-(2-cyanophenoxy)isophthalate
;
_journal_coeditor_code           EX2031
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              905
_journal_page_last               908
_journal_paper_doi               10.1107/S2056989020004508
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C19 H17 N O5'
_chemical_formula_moiety         'C19 H17 N O5'
_chemical_formula_sum            'C19 H17 N O5'
_chemical_formula_weight         339.35
_chemical_name_common
;
Diethyl 5-(2-cyanophenoxy)isophthalate
;
_chemical_name_systematic
;
Diethyl 5-(2-cyanophenoxy)benzene-1,3-dicarboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 91.967(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3581(5)
_cell_length_b                   10.5306(6)
_cell_length_c                   17.0141(10)
_cell_measurement_reflns_used    7552
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      3.24
_cell_volume                     1675.69(16)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>olex2.refine</i> (Bourhis <i>et al.</i>,  2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9964
_diffrn_measured_fraction_theta_max 0.9964
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25974
_diffrn_reflns_theta_full        28.2922
_diffrn_reflns_theta_max         56.58
_diffrn_reflns_theta_min         5.82
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3450
_exptl_crystal_description       block
_exptl_crystal_F_000             712.4237
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.2986
_refine_diff_density_min         -0.3076
_refine_ls_goodness_of_fit_ref   1.0988
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0988
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.7212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                3134
_reflns_number_total             4149
_reflns_threshold_expression     I>=2\s(I)
_cod_data_source_file            ex2031sup1.cif
_cod_data_source_block           I
_cod_database_code               2243405
_cod_database_fobs_code          2243405