2-(2-Hydroxyethyl)-3-[(2-hydroxyethyl)imino]isoindolin-1-one
Urban, Jiří; Ludvík, Jiří; Fábry, Jan; Dušek, Michal; Fejfarová, Karla; Acta Crystallographica Section E 65 (2009) o2092–o2093; doi:10.1107/S1600536809030487

data_2223146
_publ_section_title
;
 2-(2-Hydroxyethyl)-3-[(2-hydroxyethyl)imino]isoindolin-1-one
;
_journal_coeditor_code           LH2865
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2092
_journal_page_last               o2093
_journal_paper_doi               10.1107/S1600536809030487
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H14 N2 O3'
_chemical_formula_moiety         'C12 H14 N2 O3'
_chemical_formula_sum            'C12 H14 N2 O3'
_chemical_formula_weight         234.3
_chemical_melting_point_gt       373
_chemical_melting_point_lt       375
_chemical_name_systematic
;
2-(2-Hydroxyethyl)-3-[(2-hydroxyethyl)imino]isoindolin-1-one
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.04539(11)
_cell_length_b                   7.14668(5)
_cell_length_c                   15.71068(9)
_cell_measurement_reflns_used    26197
_cell_measurement_temperature    120
_cell_measurement_theta_max      65.2767
_cell_measurement_theta_min      2.8095
_cell_volume                     2138.40(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1997)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40508
_diffrn_reflns_theta_full        65.40
_diffrn_reflns_theta_max         65.40
_diffrn_reflns_theta_min         2.8095
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.878
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_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.4547
_exptl_crystal_description       needle
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_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       36E2(4)
_refine_ls_extinction_method
'B--C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   3.44
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    50
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1829
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0288
_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^(I)+0.0004I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                1676
_reflns_number_total             1829
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            lh2865.cif
_cod_data_source_block           I
_cod_original_cell_volume        2138.40(5)
_cod_database_code               2223146
_cod_database_fobs_code          2223146