Methyl 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl]oxy}acetate
Feng, Zhi-Qiang; Yang, Xiao-Li; Ye, Yuan-Feng; Wang, Huai-Qing; Dong, Tao; Acta Crystallographica Section E 67 (2011) o321–; doi:10.1107/S1600536811000328

data_2229256
_publ_section_title
;
 Methyl 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl]oxy}acetate
;
_journal_coeditor_code           VM2070
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o321
_journal_paper_doi               10.1107/S1600536811000328
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H9 F6 N O3'
_chemical_formula_moiety         'C14 H9 F6 N O3'
_chemical_formula_sum            'C14 H9 F6 N O3'
_chemical_formula_weight         353.22
_chemical_name_systematic
;
Methyl 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl]oxy}acetate
;
_space_group_IT_number           14
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_cell_angle_beta                 95.74(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     1457.7(5)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
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_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
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_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_number_reflns         2676
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_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2sigma(I)
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_cod_database_code               2229256
_cod_database_fobs_code          2229256