Adducts of 2-Hydroxyethylphthalimide with 1,3-Dihydroxybenene and 1,3,5-Trihydroxybenzene
Barooah, Nilotpal; Sarma, Rupam J.; Baruah, Jubaraj B.; Crystal Growth & Design 3 (2003) 639–; doi:10.1021/cg034082p

data_4505754
_publ_section_title
;
 Adducts of 2-Hydroxyethylphthalimide with 1,3-Dihydroxybenene and
 1,3,5-Trihydroxybenzene
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              639
_journal_paper_doi               10.1021/cg034082p
_journal_volume                  3
_journal_year                    2003
_chemical_formula_sum            'C16 H15 N O5'
_chemical_formula_weight         301.29
_chemical_name_common            NB1
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.781(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.306(2)
_cell_length_b                   8.0979(7)
_cell_length_c                   15.7049(14)
_cell_measurement_reflns_used    924
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.49
_cell_measurement_theta_min      10.20
_cell_volume                     2929.2(4)
_computing_cell_refinement       'SMART (Bruker, 2001a)'
_computing_data_collection       'SMART (Bruker, 2001a)'
_computing_data_reduction        'SAINT (Bruker, 2001b)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker SMART-1K CCD Diffractometer'
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17433
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9679
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0493P)^2^+1.4127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                3133
_reflns_number_total             4195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034082psi20030521_011827.cif
_cod_data_source_block           03srv034
_cod_original_cell_volume        2929.3(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4505754