Sumatriptan Succinate Hemi(Ethanol Solvate)
Buikin, Petr A.; Vologzhanina, Anna V.; Korlyukov, Alexander A.; Molbank 2024 (2024) M1766–; doi:10.3390/M1766

data_1570898
_publ_section_title
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 Sumatriptan Succinate Hemi(Ethanol Solvate)
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_journal_issue                   1
_journal_name_full               Molbank
_journal_page_first              M1766
_journal_paper_doi               10.3390/M1766
_journal_volume                  2024
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C14 H22 N3 O2 S +, C4 H5 O4 -, 0.5(C2 H6 O)'
_chemical_formula_sum            'C19 H30 N3 O6.5 S'
_chemical_formula_weight         436.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-12-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
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_cell_angle_alpha                90
_cell_angle_beta                 90.94(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.834(9)
_cell_length_b                   12.609(10)
_cell_length_c                   16.946(16)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.578
_cell_measurement_theta_min      2.615
_cell_volume                     2101(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22256
_diffrn_reflns_point_group_measured_fraction_full 0.814
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.893
_diffrn_reflns_theta_min         2.013
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1661 before and 0.0737 after correction.
The Ratio of minimum to maximum transmission is 0.6165.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       prism
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         10388
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0542P)^2^+0.1832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.617
_reflns_Friedel_fraction_full    0.646
_reflns_Friedel_fraction_max     0.599
_reflns_number_gt                9088
_reflns_number_total             10388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            a_corr.cif
_cod_data_source_block           a
_cod_original_formula_sum        'C19 H30 N3 O6.50 S'
_cod_database_code               1570898
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.960
_shelx_estimated_absorpt_t_min   0.927
_olex2_refinement_description
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1. Others
 Fixed Uiso: H1A(0.04) H1B(0.04) H1C(0.04) H2A(0.025) H2B(0.025) H4(0.026)
 H5(0.025) H7(0.028) H10(0.022) H11A(0.028) H11B(0.028) H12A(0.022) H12B(0.022)
 H13A(0.032) H13B(0.032) H13C(0.032) H14A(0.031) H14B(0.031) H14C(0.031)
 H1AB(0.035) H1AC(0.035) H1AD(0.035) H2AB(0.02) H2AC(0.02) H4A(0.021)
 H5A(0.021) H7A(0.025) H10A(0.02) H11C(0.023) H11D(0.023) H12C(0.02) H12D(0.02)
 H13D(0.033) H13E(0.033) H13F(0.033) H14D(0.031) H14E(0.031) H14F(0.031)
 H2BA(0.024) H2BB(0.024) H3BA(0.026) H3BB(0.026) H2CA(0.023) H2CB(0.023)
 H3BC(0.026) H3BD(0.026) H1SA(0.047) H1SB(0.047) H2SA(0.078) H2SB(0.078)
 H2SC(0.078)
 Fixed X: H1A(0.438392) H1B(0.445203) H1C(0.363802) H2A(0.681284)
 H2B(0.760351) H4(0.99924) H5(1.208436) H7(1.246281) H10(0.811503)
 H11A(0.873869) H11B(0.947653) H12A(1.053739) H12B(1.099596) H13A(0.961116)
 H13B(0.81569) H13C(0.836417) H14A(1.045662) H14B(0.990866) H14C(0.893263)
 H1AB(0.528027) H1AC(0.613303) H1AD(0.538879) H2AB(0.29346) H2AC(0.208806) H4A(-
 0.031652) H5A(-0.237964) H7A(-0.259602) H10A(0.172407) H11C(0.110616)
 H11D(0.051787) H12C(-0.069904) H12D(-0.11155) H13D(0.162224) H13E(0.138454)
 H13F(0.013934) H14D(0.002484) H14E(0.090105) H14F(-0.064021) H2BA(0.537341)
 H2BB(0.576042) H3BA(0.633548) H3BB(0.728716) H2CA(0.407704) H2CB(0.438474)
 H3BC(0.361883) H3BD(0.263315) H1SA(0.391443) H1SB(0.326052) H2SA(0.599839)
 H2SB(0.496299) H2SC(0.547418)
 Fixed Y: H1A(0.429525) H1B(0.384427) H1C(0.320536) H2A(0.446014)
 H2B(0.335671) H4(0.33363) H5(0.42019) H7(0.792896) H10(0.602999)
 H11A(0.805154) H11B(0.803617) H12A(0.924963) H12B(0.93404) H13A(1.033314)
 H13B(1.078162) H13C(0.953573) H14A(1.133882) H14B(1.101032) H14C(1.162543)
 H1AB(-0.061761) H1AC(-0.124624) H1AD(-0.015831) H2AB(-0.015081) H2AC(-
 0.123466) H4A(-0.118994) H5A(-0.027459) H7A(0.3466) H10A(0.149847)
 H11C(0.358006) H11D(0.353878) H12C(0.480221) H12D(0.482467) H13D(0.632468)
 H13E(0.508412) H13F(0.589472) H14D(0.652165) H14E(0.715775) H14F(0.683909)
 H2BA(0.505999) H2BB(0.503169) H3BA(0.686371) H3BB(0.613817) H2CA(-0.051362)
 H2CB(-0.062371) H3BC(0.130016) H3BD(0.06039) H1SA(0.191163) H1SB(0.298168)
 H2SA(0.238518) H2SB(0.253457) H2SC(0.354551)
 Fixed Z: H1A(0.296346) H1B(0.384596) H1C(0.31728) H2A(0.430295) H2B(0.439714)
 H4(0.451919) H5(0.461435) H7(0.391235) H10(0.37707) H11A(0.377292)
 H11B(0.293784) H12A(0.423368) H12B(0.333408) H13A(0.238953) H13B(0.263713)
 H13C(0.250496) H14A(0.357755) H14B(0.442729) H14C(0.381663) H1AB(0.626201)
 H1AC(0.692453) H1AD(0.714115) H2AB(0.576882) H2AC(0.573616) H4A(0.564256)
 H5A(0.557773) H7A(0.621436) H10A(0.624778) H11C(0.620128) H11D(0.707589)
 H12C(0.58506) H12D(0.675958) H13D(0.747583) H13E(0.761768) H13F(0.768318)
 H14D(0.563661) H14E(0.628475) H14F(0.645917) H2BA(0.540174) H2BB(0.632063)
 H3BA(0.625926) H3BB(0.572689) H2CA(0.361169) H2CB(0.453817) H3BC(0.376853)
 H3BD(0.430441) H1SA(0.697078) H1SB(0.730022) H2SA(0.741946) H2SB(0.812963)
 H2SC(0.764664)
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_shelx_res_checksum              3679
_shelx_hkl_checksum              16321
_olex2_submission_special_instructions 'No special instructions were received'