(3<i>R</i>,6<i>S</i>,7<i>R</i>,8<i>R</i>,9<i>S</i>,9a<i>S</i>)-Methyl 6,9-diacetoxy-7,8-diazidoperhydro-5-oxothiazolo[3,2-<i>a</i>]azepine-3-carboxylate
Hörger, Rolf; Marsch, Michael; Geyer, Armin; Harms, Klaus; Acta Crystallographica Section E 61 (2005) o2191–o2192; doi:10.1107/S160053680501843X

data_2206172
_publ_section_title
;(3<i>R</i>,6<i>S</i>,7<i>R</i>,8<i>R</i>,9<i>S</i>,9a<i>S</i>)-Methyl
 6,9-diacetoxy-7,8-diazidoperhydro-5-oxothiazolo[3,2-<i>a</i>]azepine-3-carboxylate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2191
_journal_page_last               o2192
_journal_paper_doi               10.1107/S160053680501843X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H17 N7 O7 S'
_chemical_formula_moiety         'C14 H17 N7 O7 S'
_chemical_formula_sum            'C14 H17 N7 O7 S'
_chemical_formula_weight         427.41
_chemical_name_systematic
;
(3R,6S,7R,8R,9S,9aS)-Methyl 6,9-diacetoxy-7,8-diazidoperhydro-
5-oxothiazolo[3,2-a]azepine-3-carboxylate
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6418(4)
_cell_length_b                   11.8765(6)
_cell_length_c                   18.2755(12)
_cell_measurement_reflns_used    26411
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     1875.69(18)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2003'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27463
_diffrn_reflns_theta_full        26.21
_diffrn_reflns_theta_max         26.21
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.153
_refine_ls_abs_structure_details 'Flack (1983),  1222 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_coef       0.0035(8)
_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   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                3473
_reflns_number_total             3765
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6529.cif
_cod_data_source_block           I
_cod_database_code               2206172