Methyl 4'-isobutyl-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; Xu, Kai; Zhang, Yan; Acta Crystallographica Section E 67 (2011) o1519–o1520; doi:10.1107/S1600536811019003

data_2230469
_publ_section_title
;
 Methyl
 4'-isobutyl-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           RZ2597
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1519
_journal_page_last               o1520
_journal_paper_doi               10.1107/S1600536811019003
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H22 N2 O5'
_chemical_formula_moiety         'C19 H22 N2 O5'
_chemical_formula_sum            'C19 H22 N2 O5'
_chemical_formula_weight         358.39
_chemical_name_systematic
;
Methyl 4'-isobutyl-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                93.4950(10)
_cell_angle_beta                 109.8920(10)
_cell_angle_gamma                98.4260(10)
_cell_formula_units_Z            2
_cell_length_a                   8.67640(10)
_cell_length_b                   8.93660(10)
_cell_length_c                   12.0684(2)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.05
_cell_measurement_theta_min      2.32
_cell_volume                     864.23(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker SMART APEXII 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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25638
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         6231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0637P)^2^+0.1577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                5381
_reflns_number_total             6231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2597.cif
_cod_data_source_block           I
_cod_original_cell_volume        864.22(2)
_cod_database_code               2230469
_cod_database_fobs_code          2230469