Synthesis and crystal structures of a bis(3-hydroxy-cyclohex-2-en-1-one) and two hexahydroquinoline derivatives
Steiger, Scott A.; Li, Chun; Gates, Christina; Natale, Nicholas R.; Acta Crystallographica Section E 76 (2020) 125–131; doi:10.1107/S2056989019017018

data_2243239
_publ_section_title
;
 Synthesis and crystal structures of a bis(3-hydroxy-cyclohex-2-en-1-one)
 and two hexahydroquinoline derivatives
;
_journal_coeditor_code           DX2021
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              125
_journal_page_last               131
_journal_paper_doi               10.1107/S2056989019017018
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C29 H29 N O3'
_chemical_formula_moiety         'C29 H29 N O3'
_chemical_formula_sum            'C29 H29 N O3'
_chemical_formula_weight         439.53
_chemical_name_systematic
'Ethyl 4-(anthracen-9-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_length_b                   18.1986(4)
_cell_length_c                   12.3435(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.642
_cell_measurement_theta_min      2.228
_cell_volume                     2374.74(10)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
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_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         2.135
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.122
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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^)+(0.0670P)^2^+1.0544P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code          2243239
_shelx_estimated_absorpt_t_min   0.965
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_shelx_hkl_checksum              50743
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