2-(3-Hydroxypropyl)isoindoline-1,3-dione: competition among hydrogen-bond acceptors
Wang, Honghao; Bache, Chris J.; Schwalbe, Carl H.; Acta Crystallographica Section C 64 (2008) o402–o404; doi:10.1107/S0108270108016363

data_2016674
_publ_section_title
;
 2-(3-Hydroxypropyl)isoindoline-1,3-dione: competition among
 hydrogen-bond acceptors
;
_journal_coeditor_code           HJ3075
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o402
_journal_page_last               o404
_journal_paper_doi               10.1107/S0108270108016363
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C11 H11 N O3'
_chemical_formula_moiety         'C11 H11 N O3'
_chemical_formula_sum            'C11 H11 N O3'
_chemical_formula_weight         205.21
_chemical_name_systematic
;
2-(3-Hydroxypropyl)isoindoline-1,3-dione
;
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_cell_angle_beta                 94.282(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2439(17)
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_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
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_cell_volume                     1999.9(4)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'CADABS (Gould & Smith, 1986)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       w/2\q
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_theta_max         25.25
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_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  120
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.42
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_refine_diff_density_max         0.148
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.2706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                1805
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3075.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
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_cod_database_fobs_code          2016674