Hydrated forms of <i>N</i>-[(3<i>R</i>)-3-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-methylenebutanoyl]-(1<i>S</i>,2<i>R</i>)-bornane-10,2-sultam and its enantiomer
Elemes, Yiannis; Muir, Kenneth W.; Acta Crystallographica Section C 62 (2006) o458–o460; doi:10.1107/S0108270106019524

data_2015472
_publ_section_title
;Hydrated forms of
 <i>N</i>-[(3<i>R</i>)-3-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-methylenebutanoyl]-(1<i>S</i>,2<i>R</i>)-bornane-10,2-sultam
 and its enantiomer
;
_journal_coeditor_code           DN3017
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o458
_journal_page_last               o460
_journal_paper_doi               10.1107/S0108270106019524
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H26 N4 O5 S1, 0.151H2 O'
_chemical_formula_moiety         'C18 H26 N4 O5 S1, 0.151H2 O'
_chemical_formula_sum            'C18 H26.302 N4 O5.151 S'
_chemical_formula_weight         413.21
_chemical_name_systematic
;
N-[(3R)-3-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-methylenebutanoyl]-
(1S,2R)-bornane-10,2-sultam 0.15-hydrate
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.28570(10)
_cell_length_b                   12.28570(10)
_cell_length_c                   26.1898(2)
_cell_measurement_reflns_used    5344
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.4
_cell_volume                     3953.05(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            9977
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1756.08
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_details 'Flack (1983), 2335 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                5366
_reflns_number_total             5702
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3017.cif
_cod_data_source_block           IIa
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24
;
_cod_original_formula_sum        'C18 H26.302 N4 O5.151 S1'
_cod_database_code               2015472
_cod_database_fobs_code          2015472