#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/07/2100764.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100764 loop_ _publ_author_name 'Ianelli, S.' 'Nardelli, M.' 'Belletti, D.' 'Jamart-Gregoire, B.' 'Mouaddib, A.' 'Caub\`ere, P.' _publ_section_title ; Synthesis and structure of new bronchospasmolytic agents. I ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 178 _journal_page_last 185 _journal_paper_doi 10.1107/S0108768191011771 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C15 H19 N1 O2' _chemical_formula_sum 'C15 H19 N O2' _chemical_formula_weight 245.3 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _cell_angle_alpha 95.14(10) _cell_angle_beta 108.49(12) _cell_angle_gamma 114.69(5) _cell_formula_units_Z 4 _cell_length_a 10.360(5) _cell_length_b 12.169(5) _cell_length_c 12.488(4) _cell_volume 1310.8(19) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54056 _exptl_absorpt_coefficient_mu 0.618 _exptl_crystal_density_diffrn 1.243 _exptl_crystal_F_000 528 _cod_data_source_file ge0284.cif _cod_data_source_block ge0284a _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-14 ; _cod_original_cell_volume 1311(2) _cod_original_formula_sum 'C15 H19 N1 O2' _cod_database_code 2100764 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N1A .8764(4) .2625(3) .1959(3) .0449(16) O1A .7211(4) .3426(3) .0368(3) .0534(16) O2A .8828(5) .2255(4) .4196(3) .080(2) C1A .8075(5) .2936(4) -.1156(3) .047(2) C2A .9074(5) .3844(4) -.1522(4) .057(2) C3A .8867(6) .3505(5) -.2678(4) .068(3) C4A .7757(6) .2316(6) -.3415(4) .073(3) C5A .6773(6) .1401(5) -.3033(4) .066(3) C6A .6976(5) .1771(4) -.1884(3) .051(2) C7A .6391(5) .1300(4) -.0950(3) .049(2) C8A .7690(4) .2641(3) -.0102(3) .0429(19) C9A .8886(5) .2422(4) .0824(3) .0440(19) C10A .8594(5) .1103(4) .0276(4) .053(2) C11A .6856(5) .0341(4) -.0487(4) .053(2) C12A 1.0209(5) .2952(5) .2952(4) .064(3) C13A 1.0073(7) .3285(5) .4084(4) .082(3) C14A .7419(6) .1963(5) .3257(4) .072(3) C15A .7479(5) .1589(4) .2088(3) .052(2) N1B .2674(4) .2936(3) -.2878(3) .0462(16) O1B .2415(3) .5005(3) -.2816(3) .0528(16) O2B .1101(4) .0725(3) -.2232(3) .0720(18) C1B .4586(5) .6161(4) -.3377(3) .045(2) C2B .4334(5) .6469(4) -.4440(4) .057(3) C3B .5571(7) .7624(5) -.4401(5) .070(3) C4B .6871(6) .8315(4) -.3416(5) .073(3) C5B .7102(5) .7981(4) -.2357(5) .064(3) C6B .5894(5) .6993(4) -.2374(4) .051(2) C7B .5355(5) .6020(4) -.1607(3) .051(2) C8B .3856(4) .5184(3) -.2785(3) .0429(19) C9B .3886(4) .3948(3) -.3106(3) .0430(19) C10B .5576(5) .4250(4) -.2426(4) .054(2) C11B .6206(5) .5256(4) -.1290(4) .058(2) C12B .2202(5) .1691(4) -.3568(4) .058(2) C13B .0787(6) .0732(4) -.3433(4) .069(3) C14B .1574(6) .1938(4) -.1553(4) .064(3) C15B .3011(5) .2924(4) -.1641(3) .052(2) H1OA .763(5) .353(4) .109(4) ? H1 1.0082(5) .3072(4) .1031(3) ? H2 .6406(5) .1379(4) .1395(3) ? H3 .7649(5) .0774(4) .2046(3) ? H4 .9950(5) .4749(4) -.0946(4) ? H5 .5170(5) .0874(4) -.1130(3) ? H6 .7661(6) .2101(6) -.4304(4) ? H7 .8910(5) .0664(4) .0954(4) ? H8 .9261(5) .1173(4) -.0254(4) ? H9 .5923(6) .0479(5) -.3590(4) ? H10 .6218(5) -.0099(4) .0028(4) ? H11 .6649(5) -.0366(4) -.1200(4) ? H12 1.0433(5) .2163(5) .2931(4) ? H13 1.1153(5) .3740(5) .2883(4) ? H14 .6474(6) .1198(5) .3350(4) ? H15 .7237(6) .2772(5) .3289(4) ? H16 .9584(6) .4181(5) -.3023(4) ? H17 .9860(7) .4079(5) .4108(4) ? H18 1.1138(7) .3519(5) .4800(4) ? H10B .186(5) .425(4) -.290(4) ? H19 .3949(5) .2706(4) -.1316(3) ? H20 .3330(5) .3829(4) -.1133(3) ? H21 .8144(5) .8533(4) -.1585(5) ? H22 .0453(6) -.0182(4) -.3932(4) ? H23 -.0146(6) .0956(4) -.3759(4) ? H24 .1935(5) .1692(4) -.4476(4) ? H25 .3132(5) .1461(4) -.3259(4) ? H26 .0650(6) .2173(4) -.1868(4) ? H27 .1814(6) .1918(4) -.0650(4) ? H28 .5466(7) .7957(5) -.5182(5) ? H29 .7764(6) .9163(4) -.3459(5) ? H30 .3599(4) .3595(3) -.4020(3) ? H31 .6254(5) .4600(4) -.2940(4) ? H32 .5618(5) .3420(4) -.2224(4) ? H33 .7437(5) .5839(4) -.1007(4) ? H34 .5961(5) .4828(4) -.0608(4) ? H35 .5499(5) .6896(4) -.1175(3) ? H36 .3310(5) .5897(4) -.5220(4) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1A C9A 1.471(6) N1A C12A 1.474(6) N1A C15A 1.470(5) O1A C8A 1.408(7) O2A C13A 1.431(7) O2A C14A 1.427(7) C1A C2A 1.391(7) C1A C6A 1.377(5) C1A C8A 1.523(7) C2A C3A 1.387(8) C3A C4A 1.401(7) C4A C5A 1.401(8) C5A C6A 1.386(7) C6A C7A 1.527(7) C7A C8A 1.596(5) C7A C11A 1.531(7) C8A C9A 1.538(6) C9A C10A 1.549(7) C10A C11A 1.539(6) C12A C13A 1.502(8) C14A C15A 1.517(7) N1B C9B 1.473(5) N1B C12B 1.469(6) N1B C15B 1.474(5) O1B C8B 1.403(6) O2B C13B 1.433(6) O2B C14B 1.429(6) C1B C2B 1.387(7) C1B C6B 1.407(5) C1B C8B 1.514(6) C2B C3B 1.437(7) C3B C4B 1.360(7) C4B C5B 1.396(9) C5B C6B 1.317(6) C6B C7B 1.618(7) C7B C8B 1.604(5) C7B C11B 1.526(8) C8B C9B 1.538(7) C9B C10B 1.544(6) C10B C11B 1.540(7) C12B C13B 1.517(7) C14B C15B 1.518(7) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139063111