2-[(<i>Z</i>)-2-(<i>p</i>-Anisidino)-3,3,3-trifluoropropenyl]-4,4-dimethyl-2-oxazoline
Liu-Gonzalez, Malva; Sanz-Ruíz, Francisco; Navarro-Martinez, Antonio; García de la Torre, Marta; Fustero-Lardies, Santos; Acta Crystallographica Section C 54 (1998) 875–877; doi:10.1107/S0108270197017228

data_2007355
_publ_section_title
2-[(<i>Z</i>)-2-(<i>p</i>-Anisidino)-3,3,3-trifluoropropenyl]-4,4-dimethyl-2-oxazoline
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              875
_journal_page_last               877
_journal_paper_doi               10.1107/S0108270197017228
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C15 H17 F3 N2 O2'
_chemical_formula_structural     'C15 H17 F3 N2 O2'
_chemical_formula_sum            'C15 H17 F3 N2 O2'
_chemical_formula_weight         314.31
_chemical_name_systematic
;
 4,4-Dimethyl-2-[(Z)-(2-N-p-anisyl-3,3,3-trifluoro)propenyl]-2-oxazoline.
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.00(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1090(10)
_cell_length_b                   10.740(2)
_cell_length_c                   16.0400(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.41
_cell_measurement_theta_min      4.56
_cell_volume                     1549.9(6)
_computing_cell_refinement       'MolEN ? (Fair, 1989)'
_computing_data_collection       'Enraf-Nonius CAD-4 diffractometer system'
_computing_data_reduction        'PROCESS in MolEN'
_computing_molecular_graphics    'ORTEP (Johnson, 1976) in MolEN'
_computing_publication_material
;
SHELXL93. Computer facilities: University of
Valencia
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'MULTAN11/82 ? (Main et al., 1982)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w--2\q
_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  0.0780
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5523
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    H_atoms:_located_(\DF_map)/calculated
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0631P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                1069
_reflns_number_total             2665
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1290.cif
_cod_data_source_block           anv3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0631P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0631P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1549.9(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007355