2-(2-Hydroxyethyl)-2,3-dihydro-1<i>H</i>-benzo[<i>c</i>]pyrrol-1-one
Urban, Jiří; Fábry, Jan; Zuman, Petr; Ludvík, Jiří; Císařová, Ivana; Acta Crystallographica Section E 63 (2007) o4137–o4138; doi:10.1107/S1600536807045291

data_2215478
_publ_section_title
;
 2-(2-Hydroxyethyl)-2,3-dihydro-1<i>H</i>-benzo[<i>c</i>]pyrrol-1-one
;
_journal_coeditor_code           GG2022
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4137
_journal_page_last               o4138
_journal_paper_doi               10.1107/S1600536807045291
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H11 N1 O2'
_chemical_formula_moiety         'C10 H11 N1 O2'
_chemical_formula_sum            'C10 H11 N O2'
_chemical_formula_weight         177.2
_chemical_name_systematic
;
2-(2-Hydroxyethyl)-2,3-dihydro-1<i>H</i>-benzo[<i>c</i>]pyrrol-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.2549(14)
_cell_angle_beta                 90.6852(14)
_cell_angle_gamma                97.4368(12)
_cell_formula_units_Z            4
_cell_length_a                   8.7122(2)
_cell_length_b                   9.8523(2)
_cell_length_c                   10.4304(2)
_cell_measurement_reflns_used    3960
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     863.31(3)
_computing_cell_refinement
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'JANA2000 (Pet\<r\'i\<cek <i>et al.</i>,  2000)'
_computing_structure_refinement
'JANA2000 (Pet\<r\'i\<cek <i>et al.</i>,  2000)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25935
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3629
_exptl_crystal_description       block
_exptl_crystal_F_000             375
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    82
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_refine_ls_number_reflns         3987
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.0060
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                3497
_reflns_number_total             3987
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2022.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C10 H11 N1 O2'
_cod_database_code               2215478