The molecular structure of caroxazone, a reversible monoamine oxidase inhibitor
Wouters, Johan; Evrard, Guy; Durant, Francois; Acta Crystallographica Section C 50 (1994) 1774–1777; doi:10.1107/S0108270194001393

data_2010167
_publ_section_title
;
 The molecular structure of caroxazone, a reversible monoamine oxidase
 inhibitor
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1774
_journal_page_last               1777
_journal_paper_doi               10.1107/S0108270194001393
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H10 N2 O3'
_chemical_formula_weight         206.20
_chemical_name_common            CAROXAZONE
_chemical_name_systematic
;
 2-oxo-2H-1, 3-benzoxazine 3(4H)-acetamide
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           shelxl
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.0934(10)
_cell_length_b                   19.998(3)
_cell_length_c                   11.926(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      14
_cell_volume                     1930.2(5)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3289
_diffrn_reflns_theta_max         71.89
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.909
_refine_ls_goodness_of_fit_obs   0.903
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         1994
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.925
_refine_ls_restrained_S_obs      0.903
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_obs          0.0357
_refine_ls_shift/esd_max         1.457
_refine_ls_shift/esd_mean        0.222
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^) + (0.0636P)^2^ + 0.0243P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0944
_refine_ls_wR_factor_obs         0.0852
_reflns_number_observed          1747
_reflns_number_total             1996
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            du1075.cif
_cod_data_source_block           CAROX
_cod_database_code               2010167