Crystal structure of (E)-2-hydroxybenzaldehyde O-(2-(((E)-(4-(dimethylamino)benzylidene)amino)oxy)ethyl)oxime, C18H21N3O3
Peng, Yun-Dong; Zhang, Yang; Ren, Zong-Li; Wang, Li; Dong, Wen-Kui; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 635–636; doi:10.1515/ncrs-2017-0397

data_8106241
_publ_section_title
;
 Crystal structure of (E)-2-hydroxybenzaldehyde
 O-(2-(((E)-(4-(dimethylamino)benzylidene)amino)oxy)ethyl)oxime,
 C18H21N3O3
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              635
_journal_page_last               636
_journal_paper_doi               10.1515/ncrs-2017-0397
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C18 H21 N3 O3'
_chemical_formula_sum            'C18 H21 N3 O3'
_chemical_formula_weight         327.38
_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   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 93.699(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3025(3)
_cell_length_b                   9.7824(7)
_cell_length_c                   33.3847(19)
_cell_measurement_reflns_used    1651
_cell_measurement_temperature    290.7(3)
_cell_measurement_theta_max      23.9590
_cell_measurement_theta_min      3.8590
_cell_volume                     1728.10(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.7(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega   -5.00   21.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3492  -99.0000 -150.0000 26

  2 omega   10.00   93.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   57.0000  -30.0000 83

  3 omega  -47.00   46.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -57.0000 -180.0000 93

  4 omega    0.00   61.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   57.0000   60.0000 61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0038072000
_diffrn_orient_matrix_UB_12      -0.0407787000
_diffrn_orient_matrix_UB_13      0.0176081000
_diffrn_orient_matrix_UB_21      0.0019993000
_diffrn_orient_matrix_UB_22      0.0599721000
_diffrn_orient_matrix_UB_23      0.0119685000
_diffrn_orient_matrix_UB_31      -0.0669975000
_diffrn_orient_matrix_UB_32      -0.0004984000
_diffrn_orient_matrix_UB_33      -0.0006489000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7044
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         3.669
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70542
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0042(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.5860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1892
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1775
_reflns_number_total             3277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0397_suppl.cif
_cod_data_source_block           LZ_D999_0m_a
_cod_database_code               8106241
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C5(H5), C6(H6), C7(H7), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_shelx_res_checksum              3408
_shelx_hkl_checksum              83167
_olex2_submission_special_instructions 'No special instructions were received'