Atroposelective Synthesis of Barbiturate Substituted Chiral Styrenes
Devi, Manju; Jain, Gyanshree; Gupta, Navya; Ansari, Najmuddin; Singh, Ravi Prakash; Chemical Communications  (2026) –; doi:10.1039/D5CC06302G

data_7135312
_publ_section_title
;
 Atroposelective Synthesis of Barbiturate Substituted Chiral Styrenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC06302G
_journal_year                    2026
_chemical_formula_moiety         'C31 H24 Br N2 O4'
_chemical_formula_sum            'C31 H24 Br N2 O4'
_chemical_formula_weight         568.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-09-23 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.181(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.214(3)
_cell_length_b                   14.220(5)
_cell_length_c                   11.153(4)
_cell_measurement_reflns_used    5784
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      0.781
_cell_measurement_theta_min      0.723
_cell_volume                     1362.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      304(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1983
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            56332
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         1.958
_exptl_absorpt_coefficient_mu    1.547
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       Block
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 1374 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.795
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6789
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.795
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.195
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3836
_reflns_number_total             6789
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06302g2.cif
_cod_data_source_block           saadd_0m_a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7135312
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              56938