3-Thiolated pyrroles/pyrrolines: controllable synthesis and usage for the construction of thiolated fluorophores.
Tian, Jun; Yuan, Kang-Ning; Liu, Wen; Chang, Hong-Hong; Li, Xing; Gao, Wen-Chao; Chemical communications (Cambridge, England) 57 (2021) 1943–1946; doi:10.1039/d0cc07988j

data_7127833
_publ_section_title
;
 3-Thiolated pyrroles/pyrrolines: controllable synthesis and usage for the
 construction of thiolated fluorophores.
;
_journal_issue                   15
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1943
_journal_page_last               1946
_journal_paper_doi               10.1039/d0cc07988j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C30 H27 N O2 S2'
_chemical_formula_sum            'C30 H27 N O2 S2'
_chemical_formula_weight         497.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-10 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                70.550(2)
_cell_angle_beta                 77.681(2)
_cell_angle_gamma                76.720(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9298(7)
_cell_length_b                   11.0745(7)
_cell_length_c                   13.1127(9)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.94
_cell_measurement_theta_min      3.15
_cell_volume                     1308.52(15)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.1
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0367
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16878
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.150
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0941 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.7966.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+1.7679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3728
_reflns_number_total             4539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07988j2.cif
_cod_data_source_block           mo_200612b_0m
_cod_depositor_comments
'Adding full bibliography for 7127832--7127833.cif.'
_cod_database_code               7127833
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details   SADABS
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C008(H008)
2.b Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z)
2.d Idealised Me refined as rotating group:
 C00S(H00C,H00D,H00I), C00X(H00Q,H00S,H00X)
;
_olex2_submission_special_instructions 'No special instructions were received'