Synthesis, crystal structure and Hirshfeld surface analysis of (<i>E</i>)-benzo[<i>d</i>][1,3]dioxole-5-carbaldehyde oxime.
Radhakrishnan, Rengaraj; Mustaphi, Nour El Hoda; Sebbar, Nada Kheira; Mague, Joel T.; Thiruvalluvar, Aravazhi Amalan; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 545–548; doi:10.1107/S2056989023004139

data_2022768
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 (<i>E</i>)-benzo[<i>d</i>][1,3]dioxole-5-carbaldehyde oxime.
;
_journal_coeditor_code           HB8064
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              545
_journal_page_last               548
_journal_paper_doi               10.1107/S2056989023004139
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C8 H7 N O3'
_chemical_formula_moiety         'C8 H7 N O3'
_chemical_formula_sum            'C8 H7 N O3'
_chemical_formula_weight         165.15
_chemical_name_systematic
;
(<i>E</i>)-Benzo[<i>d</i>][1,3]dioxole-5-carbaldehyde oxime
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 117.238(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.8724(14)
_cell_length_b                   33.502(7)
_cell_length_c                   7.3449(15)
_cell_measurement_reflns_used    6661
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.126
_cell_measurement_theta_min      2.432
_cell_volume                     1503.6(5)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012), PLATON (Spek, 2020)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b), PLATON (Spek, 2020) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            28032
_diffrn_reflns_theta_full        28.650
_diffrn_reflns_theta_max         28.677
_diffrn_reflns_theta_min         2.432
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0621P)^2^+0.2227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                2836
_reflns_number_total             3858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8064sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022768.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022768
_cod_database_fobs_code          2022768
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              82462
_shelx_res_checksum              39507