The first crystal structure of the pyrrolo[1,2-<i>c</i>]oxazole ring system
Zreigh, Mohamed M.; Adams, Harry; Jackson, Richard F. W.; Robertson, Craig C.; Acta Crystallographica Section E 75 (2019) 1336–1338; doi:10.1107/S2056989019011095

data_2243060
_publ_section_title
;
 The first crystal structure of the pyrrolo[1,2-<i>c</i>]oxazole ring
 system
;
_journal_coeditor_code           HB7843
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1336
_journal_page_last               1338
_journal_paper_doi               10.1107/S2056989019011095
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C7 H4 F3 N O2'
_chemical_formula_moiety         'C7 H4 F3 N O2'
_chemical_formula_sum            'C7 H4 F3 N O2'
_chemical_formula_weight         191.11
_chemical_name_systematic
;
3-Trifluoromethyl-1<i>H</i>-pyrrolo[1,2-<i>c</i>]oxazol-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.443(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2767(5)
_cell_length_b                   8.5106(5)
_cell_length_c                   10.5500(7)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.09
_cell_volume                     733.07(8)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13286
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.495
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.3122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                1595
_reflns_number_total             1681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7843sup1.cif
_cod_data_source_block           I
_cod_database_code               2243060
_cod_database_fobs_code          2243060
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.946
_shelx_hkl_checksum              53603
_shelx_res_checksum              93393