2-(4,5-Dihydro-1,3-oxazol-2-yl)quinoline
Machado, Pablo; A. Rosa, Fernanda; M. S. da Silva, Rubia; A. Burrow, Robert; A. P. Martins, Marcos; Acta Crystallographica Section E 64 (2008) o154–o154; doi:10.1107/S1600536807045023

data_2217160
_publ_contact_author_address
;
Laborat\'orio de Materiais Inorg\^anicos &
N\'ucleo de Qu\'imica de Heterociclos (NUQUIMHE),
Departamento de Qu\'imica,
Universidade Federal de Santa Maria,
97105-900, Santa Maria, RS, Brazil.
;
_publ_contact_author_email
'rburrow@ewald.base.ufsm.br, mmartins@base.ufsm.br'
_publ_contact_author_fax         '+55 55 3220-8031'
_publ_contact_author_name        'Robert A. Burrow & Marcos A. P. Martins'
_publ_contact_author_phone       '+55 55 3220-8756'
_publ_section_title
;
 2-(4,5-Dihydro-1,3-oxazol-2-yl)quinoline
;
_journal_coeditor_code           LH2491
_journal_date_accepted           2007-09-13
_journal_date_recd_electronic    2007-08-27
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o154
_journal_page_last               o154
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807045023
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H10 N2 O'
_chemical_formula_moiety         'C12 H10 N2 O'
_chemical_formula_sum            'C12 H10 N2 O'
_chemical_formula_weight         198.22
_chemical_name_systematic
;
2-(4,5-Dihydro-1,3-oxazol-2-yl)quinoline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.097(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2240(3)
_cell_length_b                   13.6649(6)
_cell_length_c                   11.8186(6)
_cell_measurement_reflns_used    1185
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      40.362
_cell_measurement_theta_min      6.928
_cell_volume                     982.86(8)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2/COSMO/BIS (Bruker, 2006)'
_computing_data_reduction        'SAINT and SADABS (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9874
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.704857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2006) was used to perform the multi-scan semi-empirical
absorption correction and to scale the data.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0690P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                1128
_reflns_number_total             2183
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2491.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               2217160
_cod_database_fobs_code          2217160