Crystal structure of (<i>E</i>)-furan-2-carbaldehyde <i>O</i>-benzoyloxime
Hijji, Yousef M.; Rajan, Rajeesha; Mansour, Said; Ben Yahia, Hamdi; Acta Crystallographica Section E 73 (2017) 1326–1328; doi:10.1107/S2056989017011562

data_2242279
_publ_section_title
;
 Crystal structure of (<i>E</i>)-furan-2-carbaldehyde
 <i>O</i>-benzoyloxime
;
_journal_coeditor_code           GW2156
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1326
_journal_page_last               1328
_journal_paper_doi               10.1107/S2056989017011562
_journal_volume                  73
_journal_year                    2017
_chemical_formula_analytical     'C12 H9 N O3'
_chemical_formula_iupac          'C12 H9 N O3'
_chemical_formula_moiety         'C12 H9 N O3'
_chemical_formula_sum            'C12 H9 N O3'
_chemical_formula_weight         215.2
_chemical_name_common
;
(<i>E</i>)-furan-2-carbaldehyde <i>O</i>-benzoyloxime
;
_chemical_name_systematic
;
(<i>E</i>)-(Furan-2-ylmethylidene)amino benzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.634(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3414(3)
_cell_length_b                   9.1268(5)
_cell_length_c                   18.1423(9)
_cell_measurement_reflns_used    19019
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.26
_cell_volume                     1044.94(9)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Berndt, 1999) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
JANA2006 (Petricek <i>et al.</i>,  2014)
;
_computing_structure_refinement
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JANA2006 (Petricek <i>et al.</i>,  2014)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i> 2003)
;
_diffrn_ambient_temperature      293
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_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'Bruker APEXIII CCD'
_diffrn_measurement_device_type  'D8 venture'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19019
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.1
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.87
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;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       needle
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.035
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_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       86E2(11)
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;
B--C type 1 Gaussian isotropic (Becker & Coppens, 1974)
;
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_reflns         2480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.0022
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.001936I^2^)
_refine_ls_weighting_scheme      sigma
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_reflns_threshold_expression     I>3\s(I)
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_cod_data_source_block           I
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