Heterocycle-Heterocycle Strategies: (2-Nitrophenyl)isoxazole Precursors to 4-Aminoquinolines, 1H-Indoles, and Quinolin-4(1H)-ones.
Coffman, Keith C.; Palazzo, Teresa A.; Hartley, Timothy P.; Fettinger, James C.; Tantillo, Dean J.; Kurth, Mark J.; Organic letters 15 (2013) 2062–2065; doi:10.1021/ol400787y

data_1511966
_publ_section_title
;
 Heterocycle-Heterocycle Strategies: (2-Nitrophenyl)isoxazole Precursors
 to 4-Aminoquinolines, 1H-Indoles, and Quinolin-4(1H)-ones.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              2062
_journal_page_last               2065
_journal_paper_doi               10.1021/ol400787y
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C17 H15 N O2'
_chemical_formula_sum            'C17 H15 N O2'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                94.2900(10)
_cell_angle_beta                 98.4570(10)
_cell_angle_gamma                96.9540(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3367(2)
_cell_length_b                   8.3229(2)
_cell_length_c                   10.8176(2)
_cell_measurement_reflns_used    6849
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_cell_measurement_theta_max      72.23
_cell_measurement_theta_min      4.15
_cell_volume                     645.67(3)
_computing_cell_refinement       'SAINT (8.27b) (Bruker, 2012)'
_computing_data_collection       'Apex2 (2012.2-0) (Bruker, 2012)'
_computing_data_reduction        'SAINT (8.27b) (Bruker, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_measurement_device_type  'Bruker Duo APEX-II CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_number            16562
_diffrn_reflns_point_group_measured_fraction_full 0.963
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_diffrn_reflns_theta_full        67.679
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_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5020
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_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.088
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_refine_ls_number_reflns         2430
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0478P)^2^+0.2018P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2215
_reflns_number_total             2430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol400787y_si_004.cif
_cod_data_source_block           TP3_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               1511966
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.973
_shelxl_version_number           2012-9
_shelx_res_checksum              41903
_shelx_hkl_checksum              29383