Crystal structure of methyl 2-(4-(pyrazolo[1,5-a]pyrimidin-6-yl)phenyl)acetate, C15H13N3O2
Fang, Bo; Meng, Jiang Ping; Luo, Yan; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 395–396; doi:10.1515/ncrs-2018-0224

data_8105657
_publ_section_title
;
 Crystal structure of methyl
 2-(4-(pyrazolo[1,5-a]pyrimidin-6-yl)phenyl)acetate, C15H13N3O2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              395
_journal_page_last               396
_journal_paper_doi               10.1515/ncrs-2018-0224
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C15 H13 N3 O2'
_chemical_formula_weight         267.28
_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_method           SHELXL-2018/1
_cell_angle_alpha                115.26(4)
_cell_angle_beta                 94.81(5)
_cell_angle_gamma                96.49(5)
_cell_formula_units_Z            2
_cell_length_a                   4.6502(18)
_cell_length_b                   11.937(3)
_cell_length_c                   13.1822(19)
_cell_measurement_temperature    296(2)
_cell_volume                     650.4(4)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3225
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.931
_exptl_absorpt_coefficient_mu    0.094
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2261
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.0762
_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^)+(0.0300P)^2^+0.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1794
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                993
_reflns_number_total             2261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0224_suppl.cif
_cod_data_source_block           A
_cod_database_code               8105657
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.981