1,3-Bis[2-hydroxy-2-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-2<i>H</i>-furo[2,3-<i>d</i>][1,3]dioxol-5-yl)ethyl]-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one
Lakhrissi, Brahim; Massoui, Mohamed; Ramli, Youssef; Essassi, El Mokhtar; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) o351–; doi:10.1107/S160053681105625X

data_2233688
_publ_section_title
;
 1,3-Bis[2-hydroxy-2-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-2<i>H</i>-furo[2,3-<i>d</i>][1,3]dioxol-5-yl)ethyl]-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one
;
_journal_coeditor_code           XU5430
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o351
_journal_paper_doi               10.1107/S160053681105625X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C27 H38 N2 O11'
_chemical_formula_moiety         'C27 H38 N2 O11'
_chemical_formula_sum            'C27 H38 N2 O11'
_chemical_formula_weight         566.59
_chemical_name_systematic
;
1,3-Bis[2-hydroxy-2-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-2<i>H</i>-
furo[2,3-<i>d</i>][1,3]dioxol-5-yl)ethyl]-2,3-dihydro-1<i>H</i>-
1,3-benzodiazol-2-one
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.267(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.5551(8)
_cell_length_b                   5.31320(10)
_cell_length_c                   17.8757(5)
_cell_measurement_reflns_used    8431
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.39
_cell_measurement_theta_min      2.30
_cell_volume                     2871.88(12)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       '\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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30976
_diffrn_reflns_theta_full        28.11
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         3861
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.7057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                2734
_reflns_number_total             3861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5430.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2233688
_cod_database_fobs_code          2233688