The effect of bromine scanning around the phenyl group of 4-phenylquinolone derivatives
Steiger, Scott A.; Monacelli, Anthony J.; Li, Chun; Hunting, Janet L.; Natale, Nicholas R.; Acta Crystallographica Section C 70 (2014) –; doi:10.1107/S2053229614015617

data_2019629
_publ_section_title
;
 The effect of bromine scanning around the phenyl group of
 4-phenylquinolone derivatives
;
_journal_coeditor_code           SF3233
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614015617
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C21 H24 Br N O3'
_chemical_formula_moiety         'C21 H24 Br N O3'
_chemical_formula_sum            'C21 H24 Br N O3'
_chemical_formula_weight         418.32
_chemical_name_systematic
;Ethyl
4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
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_cell_angle_beta                 90
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_cell_formula_units_Z            8
_cell_length_a                   18.0371(4)
_cell_length_b                   15.4309(3)
_cell_length_c                   14.2604(3)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.25
_cell_volume                     3969.08(14)
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_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
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_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
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_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD area-detector'
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_diffrn_radiation_type           MoK\a
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_exptl_absorpt_correction_T_min  0.9087
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_exptl_crystal_colour            'light yellow'
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_exptl_crystal_description       prism
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w = 1/[\s^2^(Fo^2^)+(0.0386P)^2^+5.4149P] where P=(Fo^2^+2Fc^2^)/3'
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