XRD and VCD: a marriage of love or convenience? Honeymoon around a cyclic urea derivative
Gherase, Dragos; Naubron, Jean-Valère; Roussel, Christian; Giorgi, Michel; Acta Crystallographica Section C 68 (2012) o247–o252; doi:10.1107/S010827011202358X

data_2018550
_publ_section_title
;
 XRD and VCD: a marriage of love or convenience? Honeymoon around a cyclic
 urea derivative
;
_journal_coeditor_code           SK3439
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o247
_journal_page_last               o252
_journal_paper_doi               10.1107/S010827011202358X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C32 H30 N2 O3 , 0.39H2 O'
_chemical_formula_moiety         'C32 H30 N2 O3,0.4(H2 O)'
_chemical_formula_sum            'C32 H30.8 N2 O3.4'
_chemical_formula_weight         497.79
_chemical_name_systematic
;
(3a<i>S</i>,8a<i>S</i>)-2,2-dimethyl-4,4,8,8-tetraphenyl-4,5,6,7,8,8a-
hexahydro-3a<i>H</i>-1,3-dioxolo[4,5-<i>e</i>][1,3]diazepin-6-one 0.39-hydrate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2212(2)
_cell_length_b                   15.9917(2)
_cell_length_c                   11.3920(2)
_cell_measurement_reflns_used    44308
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      36.31
_cell_measurement_theta_min      2.92
_cell_volume                     2590.78(7)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3(Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44308
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         36.31
_diffrn_reflns_theta_min         2.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.521
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0808P)^2^+0.2579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                5684
_reflns_number_total             6613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3439.cif
_cod_data_source_block           Ib
_cod_original_formula_sum        'C32 H30.80 N2 O3.40'
_cod_database_code               2018550
_cod_database_fobs_code          2018550