Methyl (9a<i>R</i>*,10<i>S</i>*,11<i>R</i>*,13a<i>S</i>*,13b<i>S</i>*)-9-oxo-6,7,9,9a,10,11-hexahydro-5<i>H</i>,13b<i>H</i>-11,13a-epoxypyrrolo[2',1':3,4][1,4]diazepino[2,1-<i>a</i>]isoindole-10-carboxylate
Toze, Flavien A. A.; Airiyan, Inga K.; Nikitina, Eugeniya V.; Sorokina, Elena A.; Khrustalev, Victor N.; Acta Crystallographica Section E 67 (2011) o2852–o2853; doi:10.1107/S1600536811040360

data_2232140
_publ_section_title
;
 Methyl
 (9a<i>R</i>*,10<i>S</i>*,11<i>R</i>*,13a<i>S</i>*,13b<i>S</i>*)-9-oxo-6,7,9,9a,10,11-hexahydro-5<i>H</i>,13b<i>H</i>-11,13a-epoxypyrrolo[2',1':3,4][1,4]diazepino[2,1-<i>a</i>]isoindole-10-carboxylate
;
_journal_coeditor_code           AA2027
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2852
_journal_page_last               o2853
_journal_paper_doi               10.1107/S1600536811040360
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H18 N2 O4'
_chemical_formula_moiety         'C17 H18 N2 O4'
_chemical_formula_sum            'C17 H18 N2 O4'
_chemical_formula_weight         314.33
_chemical_name_systematic
;
Methyl (9a<i>R</i>*,10<i>S</i>*,11<i>R</i>*,13a<i>S</i>*,13b<i>S</i>*)-
9-oxo-6,7,9,9a,10,11-hexahydro-5<i>H</i>,13b<i>H</i>-11,13a-
epoxypyrrolo[2',1':3,4][1,4]diazepino[2,1-<i>a</i>]isoindole-10-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.749(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5817(12)
_cell_length_b                   9.0152(10)
_cell_length_c                   14.8607(16)
_cell_measurement_reflns_used    7472
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.59
_cell_measurement_theta_min      2.70
_cell_volume                     1430.9(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17904
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0545P)^2^+0.5450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                3685
_reflns_number_total             4167
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            aa2027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232140
_cod_database_fobs_code          2232140