A rapid, metal-free synthesis of amino- and hydroxyphenanthrenes with tunable photophysical properties.
Ozomarisi, Hamza Enesi; Outlaw, Victor K.; RSC advances 15 (2025) 38024–38028; doi:10.1039/d5ra06485f

data_7251038
_publ_section_title
;
 A rapid, metal-free synthesis of amino- and hydroxyphenanthrenes with
 tunable photophysical properties.
;
_journal_issue                   45
_journal_name_full               'RSC advances'
_journal_page_first              38024
_journal_page_last               38028
_journal_paper_doi               10.1039/d5ra06485f
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C17 H13 Br O3'
_chemical_formula_sum            'C17 H13 Br O3'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_theta_max      78.5810
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_computing_data_collection       'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 1.000
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'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'micro-focus sealed X-ray tube'
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; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_exptl_crystal_colour            'clear light brown'
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_exptl_crystal_size_min          0.020
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0319
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.8860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2894
_reflns_number_total             3035
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra06485f2.cif
_cod_data_source_block           7f
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7251038
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.279
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              752