Selective DCP detection with xanthene derivatives by carbonyl phosphorylation.
Behera, Kanhu Charan; Bag, Bamaprasad; Chemical communications (Cambridge, England) 56 (2020) 9308–9311; doi:10.1039/d0cc03985c

data_7126831
_publ_section_title
;
 Selective DCP detection with xanthene derivatives by carbonyl
 phosphorylation.
;
_journal_issue                   65
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9308
_journal_page_last               9311
_journal_paper_doi               10.1039/d0cc03985c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C37 H41 N5 O3'
_chemical_formula_sum            'C37 H41 N5 O3'
_chemical_formula_weight         603.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2019-11-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-20 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.167(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   14.416(3)
_cell_length_c                   25.771(6)
_cell_measurement_reflns_used    4729
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.05
_cell_measurement_theta_min      2.61
_cell_volume                     3417.4(13)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'ORTEP 3 and DIAMOND 3.0'
_computing_structure_refinement  'SHELXL-2013 and olex2.refine'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15532
_diffrn_reflns_theta_full        17.0519
_diffrn_reflns_theta_max         17.05
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.1733
_exptl_crystal_description       Block
_exptl_crystal_F_000             1288.5414
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_refine_diff_density_max         0.2336
_refine_diff_density_min         -0.2557
_refine_diff_density_rms         0.0472
_refine_ls_d_res_high            1.2119
_refine_ls_d_res_low             12.8331
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.1554
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     467
_refine_ls_number_reflns         2005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1554
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+3.6964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1591
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                1732
_reflns_number_total             2005
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc03985c2.cif
_cod_data_source_block           BPB-KCB31
_cod_depositor_comments
'Adding full bibliography for 7126831--7126833.cif.'
_cod_original_cell_volume        3417.6(14)
_cod_database_code               7126831
_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. Restrained distances
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C23(H23a,H23b), C36(H36a,H36b)
4.b Me refined with riding coordinates:
 C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C26(H26a,H26b,
 H26c), C35(H35a,H35b,H35c), C37(H37a,H37b,H37c)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1a), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'