(3<i>R</i>*,1'<i>S</i>*,3'<i>R</i>*)-3-(3'-Hydroxy-1'<i>H</i>,3'<i>H</i>-benzo[<i>c</i>]furan-1'-yl)-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) o4139–o4140; doi:10.1107/S1600536807045308

data_2215479
_publ_section_title
(3<i>R</i>*,1'<i>S</i>*,3'<i>R</i>*)-3-(3'-Hydroxy-1'<i>H</i>,3'<i>H</i>-benzo[<i>c</i>]furan-1'-yl)-2-(2''-hydroxyethyl)-2,3-dihydro-1<i>H</i>-benzo[<i>c</i>]pyrrol-1-one
_journal_coeditor_code           GG2023
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4139
_journal_page_last               o4140
_journal_paper_doi               10.1107/S1600536807045308
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H17 N1 O4'
_chemical_formula_moiety         'C18 H17 N1 O4'
_chemical_formula_sum            'C18 H17 N O4'
_chemical_formula_weight         311.3
_chemical_name_common
;
(3R*,1'S*,3'R*)-2-(2''-hydroxyethyl)-3-
(3'-hydroxy-1'H,3'H-
benzo[c]furan)-1'-yl-1H,3H-benzo[c]pyrrol-1-one
;
_chemical_name_systematic
;
(3<i>R</i>*,1'<i>S</i>*,3'<i>R</i>*)-3-(3'-Hydroxy-1'<i>H</i>,3'<i>H</i>-
benzo[<i>c</i>]furan-1'-yl)-2-(2''-hydroxyethyl)-2,3-dihydro-1<i>H</i>-
benzo[<i>c</i>]pyrrol-1-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.02920(10)
_cell_length_b                   11.9861(5)
_cell_length_c                   18.0014(7)
_cell_measurement_reflns_used    1756
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1
_cell_volume                     1516.67(9)
_computing_cell_refinement
;
COLLECT (Nonius, 1998) and DENZO (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998) and DENZO (Otwinowski & Minor, 1997)
;
_computing_data_reduction
;
COLLECT (Nonius, 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      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.058
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18223
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       1.57(16)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.65
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    60
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1737
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.0056
_refine_ls_shift/su_mean         0.0006
_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          0.0663
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                1482
_reflns_number_total             1737
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2023.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C18 H17 N1 O4'
_cod_database_code               2215479
_cod_database_fobs_code          2215479