Ethyl 4-[(2-hydroxyethyl)amino]-2-(4-methoxyphenyl)-1-methyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
Abdul Rashid, Fatin Nur Ain; Mohammat, Mohd Fazli; Abdul Manan, Mohd Abdul Fatah; Bakhtiar Afendy, Ayisy Amirul Afti; Cordes, David B.; McKay, Aidan P.; IUCrData 9 (2024) x241222–; doi:10.1107/S2414314624012227

data_1573531
_publ_section_title
;
 Ethyl
 4-[(2-hydroxyethyl)amino]-2-(4-methoxyphenyl)-1-methyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
;
_journal_coeditor_code           HB4500
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x241222
_journal_paper_doi               10.1107/S2414314624012227
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C17 H22 N2 O5'
_chemical_formula_moiety         'C17 H22 N2 O5'
_chemical_formula_sum            'C17 H22 N2 O5'
_chemical_formula_weight         334.36
_chemical_name_systematic
;Ethyl
4-[(2-hydroxyethyl)amino]-2-(4-methoxyphenyl)-1-methyl-5-oxo-2,5-dihydro-1<i>H</i>-pyrrole-3-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.5111(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.17216(8)
_cell_length_b                   9.24320(6)
_cell_length_c                   17.64603(14)
_cell_measurement_reflns_used    26738
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.2450
_cell_measurement_theta_min      4.6300
_cell_volume                     1625.77(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009), publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'AFC11: Quarter \c 4 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200K'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57922
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.636
_diffrn_reflns_theta_min         4.658
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0505P)^2^+0.7868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                3074
_reflns_number_total             3336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4500.cif
_cod_data_source_block           I
_cod_database_code               1573531
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              9299
_shelx_res_checksum              83479