Cholesterol-appended cyanostyryl thiophene positional isomers with multistimuli responsive emission switching and liquid crystalline properties
Ramya, Nelliyulla Kappumchalil; Athira, Parappurath; Mathews, Manoj; Shankar Rao, Doddamane S.; Thomas, Reji; New Journal of Chemistry 48 (2024) 5911–5918; doi:10.1039/D3NJ04310J

data_7063066
_publ_section_title
;
 Cholesterol-appended cyanostyryl thiophene positional isomers with
 multistimuli responsive emission switching and liquid crystalline
 properties
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5911
_journal_page_last               5918
_journal_paper_doi               10.1039/D3NJ04310J
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_sum            'C41 H54 N2 O2 S'
_chemical_formula_weight         638.92
_chemical_melting_point          504
_chemical_name_systematic
'10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl (Z)-(4-(1-cyano-2-(thiophen-3-yl)vinyl)phenyl)carbamate'
_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   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-09-06 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.78(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.357(11)
_cell_length_b                   12.475(7)
_cell_length_c                   18.564(13)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.62
_cell_volume                     3828(4)
_computing_cell_refinement       'APEX4/SAINT V8.40B (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997) '
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            108710
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         2.464
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details
;
 Flack x determined using 2895 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         14206
_refine_ls_number_restraints     511
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0703
_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^)+(0.0402P)^2^+1.5321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8448
_reflns_number_total             14206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04310j2.cif
_cod_data_source_block           RAC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '504 K' was changed to
'504' -- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063066.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7063066
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              47050