Methyl 4'-benzyl-2,2'-dimethyl-1,3-dioxo-2,3-dihydro-1<i>H</i>,4'<i>H</i>-spiro[isoquinoline-4,5'-oxazole]-4'-carboxylate
Fun, Hoong-Kun; Quah, Ching Kheng; Huang, Chengmei; Yu, Haitao; Acta Crystallographica Section E 67 (2011) o1517–o1518; doi:10.1107/S160053681101899X

data_2230470
_publ_section_title
;
 Methyl
 4'-benzyl-2,2'-dimethyl-1,3-dioxo-2,3-dihydro-1<i>H</i>,4'<i>H</i>-spiro[isoquinoline-4,5'-oxazole]-4'-carboxylate
;
_journal_coeditor_code           RZ2598
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1517
_journal_page_last               o1518
_journal_paper_doi               10.1107/S160053681101899X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H20 N2 O5'
_chemical_formula_moiety         'C22 H20 N2 O5'
_chemical_formula_sum            'C22 H20 N2 O5'
_chemical_formula_weight         392.40
_chemical_name_systematic
'Methyl 4'-benzyl-2,2'-dimethyl-1,3-dioxo-2,3-dihydro-1<i>H</i>,4'<i>H</i>-spiro[isoquinoline-4,5'-oxazole]-4'-carboxylate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.638(2)
_cell_angle_beta                 106.347(2)
_cell_angle_gamma                109.383(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6834(7)
_cell_length_b                   11.1683(9)
_cell_length_c                   11.3085(9)
_cell_measurement_reflns_used    9462
_cell_measurement_temperature    100
_cell_measurement_theta_max      37.52
_cell_measurement_theta_min      2.36
_cell_volume                     944.72(13)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector
;
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32434
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.9366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.571
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.238
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         8179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0618P)^2^+0.1885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                7354
_reflns_number_total             8179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2598.cif
_cod_data_source_block           I
_cod_database_code               2230470
_cod_database_fobs_code          2230470