The crystal structure of ethyl 4-((2-hydroxybenzyl)amino)benzoate, a Schiff base, C16H17NO3
Salman, Mahmoud; Abu-Yamin, Abdel Aziz; Sarairah, Ibrahim; Ibrahim, Alhawarin; AlDamen, Murad A.; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 631–632; doi:10.1515/ncrs-2016-0383

data_8106624
_publ_section_title
;
 The crystal structure of ethyl 4-((2-hydroxybenzyl)amino)benzoate, a
 Schiff base, C16H17NO3
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              631
_journal_page_last               632
_journal_paper_doi               10.1515/ncrs-2016-0383
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C16 H17 N O3'
_chemical_formula_sum            'C16 H17 N O3'
_chemical_formula_weight         271.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                94.468(8)
_cell_angle_beta                 91.063(7)
_cell_angle_gamma                116.644(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5445(7)
_cell_length_b                   8.3326(9)
_cell_length_c                   12.4291(10)
_cell_measurement_reflns_used    1383
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.1212
_cell_measurement_theta_min      3.0200
_cell_volume                     695.01(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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_temperature      291(2)
_diffrn_detector_area_resol_mean 16.0534
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -42.00   50.00   1.0000   13.3700
omega____ theta____ kappa____ phi______ frames
    -      -15.2878   77.0000  -30.0000 92

  2 omega  -83.00   11.00   1.0000   13.3700
omega____ theta____ kappa____ phi______ frames
    -      -15.2878  -77.0000 -150.0000 94

  3 omega  -34.00    6.00   1.0000   13.3700
omega____ theta____ kappa____ phi______ frames
    -      -15.2878  -77.0000   90.0000 40

  4 omega  -27.00    5.00   1.0000   13.3700
omega____ theta____ kappa____ phi______ frames
    -      -15.2878  -77.0000    0.0000 32

  5 omega  -51.00   31.00   1.0000   13.3700
omega____ theta____ kappa____ phi______ frames
    -       15.9128  -38.0000   60.0000 82
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0144263000
_diffrn_orient_matrix_UB_12      0.0780885000
_diffrn_orient_matrix_UB_13      -0.0027027000
_diffrn_orient_matrix_UB_21      -0.1041696000
_diffrn_orient_matrix_UB_22      -0.0536431000
_diffrn_orient_matrix_UB_23      0.0005119000
_diffrn_orient_matrix_UB_31      0.0065802000
_diffrn_orient_matrix_UB_32      0.0134086000
_diffrn_orient_matrix_UB_33      0.0572789000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4651
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.014
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         3.026
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.9203
_exptl_crystal_size_mid          0.3917
_exptl_crystal_size_min          0.2015
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0554P)^2^+0.0278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1732
_reflns_number_total             2434
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0383_suppl.cif
_cod_data_source_block           exp_1282
_cod_database_code               8106624