(2<i>S</i>,3<i>S</i>,5<i>R</i>)-Diphenylmethyl 4,4-dioxo-3-(1,2,3-triazol-1-ylmethyl)-2-penicillanate
Bai, Guo-Yi; Peng, Hong-Wei; Qin, Xin-Ying; Zhang, Yue-Cheng; Zeng, Tao; Acta Crystallographica Section E 62 (2006) o4997–o4998; doi:10.1107/S1600536806036981

data_2211187
_publ_section_title
;
 (2<i>S</i>,3<i>S</i>,5<i>R</i>)-Diphenylmethyl
 4,4-dioxo-3-(1,2,3-triazol-1-ylmethyl)-2-penicillanate
;
_journal_coeditor_code           SG2052
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4997
_journal_page_last               o4998
_journal_paper_doi               10.1107/S1600536806036981
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H22 N4 O5 S'
_chemical_formula_moiety         'C23 H22 N4 O5 S'
_chemical_formula_sum            'C23 H22 N4 O5 S'
_chemical_formula_weight         466.51
_chemical_name_systematic
;
(2S,3S,5R)-Diphenylmethyl
4,4-dioxo-3-(1,2,3-triazol-1-ylmethyl)-2-penicillanate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7075(14)
_cell_length_b                   10.5271(16)
_cell_length_c                   21.650(3)
_cell_measurement_reflns_used    7954
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.1
_cell_volume                     2212.5(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material
;
CrystalStructure (Rigaku/MSC, 2005) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19507
_diffrn_reflns_theta_full        28.67
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.9594
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.229
_refine_ls_abs_structure_details 'Flack (1983), 2468 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.17(5)
_refine_ls_extinction_coef       0.0212(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                4938
_reflns_number_total             5683
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2052.cif
_cod_data_source_block           I
_cod_original_cell_volume        2212.4(6)
_cod_database_code               2211187
_cod_database_fobs_code          2211187