(5<i>RS</i>)-6<i>H</i>-Spiro[pyrazolo[1,5-<i>c</i>]quinazoline-5,4'-thiochroman]: efficient synthesis under mild conditions, molecular structure and supramolecular assembly
Quiroga, Jairo; Gálvez, Jaime; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615020136

data_2020283
_publ_section_title
;
 (5<i>RS</i>)-6<i>H</i>-Spiro[pyrazolo[1,5-<i>c</i>]quinazoline-5,4'-thiochroman]:
 efficient synthesis under mild conditions, molecular structure and
 supramolecular assembly
;
_journal_coeditor_code           OV3068
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615020136
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C18 H15 N3 S'
_chemical_formula_moiety         'C18 H15 N3 S'
_chemical_formula_sum            'C18 H15 N3 S'
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_chemical_name_systematic
;
6<i>H</i>-Spiro[pyrazolo[1,5-<i>c</i>]quinazoline-5,4'-thiochroman]
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.503
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_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
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PLATON (Spek, 2009)
;
_computing_publication_material
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SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
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SHELXL2014 (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick, 2008)
;
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_diffrn_measured_fraction_theta_max 0.996
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_diffrn_reflns_av_R_equivalents  0.0422
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         29.490
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_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_T_max  0.973
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_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
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_exptl_crystal_size_min          0.120
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_refine_diff_density_min         -0.411
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_refine_ls_number_reflns         3983
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0596
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_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^)+(0.0358P)^2^+0.8500P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     I>2\s(I)
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_shelx_estimated_absorpt_t_min   0.969
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