Access and modulation of substituted 1-methyl-1,6-dihydropyrazolo[3,4-c]pyrazoles
Ostache, Nicu-Cosmin; Hiebel, Marie-Aude; Fînaru, Adriana-Luminiţa; Allouchi, Hassan; Guillaumet, Gérald; Suzenet, Franck; RSC Advances 11 (2021) 9756–9765; doi:10.1039/D1RA00314C

data_7242360
_publ_section_title
;
 Access and modulation of substituted
 1-methyl-1,6-dihydropyrazolo[3,4-c]pyrazoles
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              9756
_journal_page_last               9765
_journal_paper_doi               10.1039/D1RA00314C
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C19 H18 N4 O2'
_chemical_formula_sum            'C19 H18 N4 O2'
_chemical_formula_weight         334.37
_chemical_name_common            pyrazolo[3,4-c]pyrazole
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
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2020-04-05 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
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  1 omega  -36.00   48.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8549   77.0000 -120.0000 84

  2 omega  -48.00    0.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8549   77.0000 -150.0000 48

  3 omega   -9.00   93.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7924   77.0000    0.0000 102

  4 omega   -5.00   97.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7920   77.0000  120.0000 102
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_number            11250
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.089
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CrysAlisPro, Agilent Technologies,
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Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       'prism, axis [1 0 0]'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.244
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1309
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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^)+(0.0511P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1635
_reflns_number_total             3408
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {87fbad34-f439-41ca-bb78-cc5809cd79ab}
_cod_data_source_file            d1ra00314c2.cif
_cod_data_source_block           4n_296k
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242360
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.969
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_shelx_res_checksum              37073
_publcif_funding_html
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