4-Bromo-β-(2-oxoquinolin-4-yloxy)cinnamonitrile: a three-dimensional framework structure built from N—H···O and C—H···O hydrogen bonds, and bromo–carbonyl and aromatic π–π stacking interactions
Cruz, Silvia; Torre, Jose M. de la; Cobo, Justo; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section E 62 (2006) o3056–o3058; doi:10.1107/S1600536806023518

data_2209608
_publ_section_title
;
 4-Bromo-\b-(2-oxoquinolin-4-yloxy)cinnamonitrile: a three-dimensional
 framework structure built from N---H&#x00B7;&#x00B7;&#x00B7;O and
 C---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds, and bromo--carbonyl and
 aromatic \p--\p stacking interactions
;
_journal_coeditor_code           LH2107
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3056
_journal_page_last               o3058
_journal_paper_doi               10.1107/S1600536806023518
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H11 Br N2 O2'
_chemical_formula_moiety         'C18 H11 Br N2 O2'
_chemical_formula_sum            'C18 H11 Br N2 O2'
_chemical_formula_weight         367.20
_chemical_name_systematic
;
4-Bromo-\b-(2-oxoquinolin-4-yloxy)cinnamonitrile
;
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.006(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9860(2)
_cell_length_b                   12.4111(3)
_cell_length_c                   13.6138(3)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.14
_cell_volume                     1517.36(6)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
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_computing_structure_refinement
'OSCAIL (McArdle, 2003) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_exptl_absorpt_correction_T_min  0.224
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_diff_density_min         -0.681
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0320
_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^)+(0.033P)^2^+1.024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0801
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_cod_database_fobs_code          2209608