data_2200897 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first o324 _journal_page_last o325 _publ_section_title ; Matricarin ; loop_ _publ_author_name 'Parvez, Masood' 'Ahmad, Viqar Uddin' 'Farooq, Umar' 'Jassbi, Amir Reza' 'Raziullah, Hussaini S.' _chemical_name_common 'Matricarin' _chemical_formula_moiety 'C17 H20 O5' _chemical_formula_sum 'C17 H20 O5' _chemical_formula_iupac 'C17 H20 O5' _chemical_formula_weight 304.33 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.2083(2) _cell_length_b 7.5434(2) _cell_length_c 11.0118(3) _cell_angle_alpha 90.00 _cell_angle_beta 109.6770(10) _cell_angle_gamma 90.00 _cell_volume 798.45(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.266 _diffrn_ambient_temperature 173(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 .40145(13) .18569(18) .29681(10) .0416(3) Uani d . 1 . . O O2 .41064(11) .28261(18) .81551(11) .0385(3) Uani d . 1 . . O O3 .44291(15) .3757(3) 1.01584(15) .0709(6) Uani d . 1 . . O O4 .88610(10) .22105(17) .88429(10) .0357(3) Uani d . 1 . . O O5 .99662(14) .3945(3) .78545(16) .0650(5) Uani d . 1 . . O C1 .50669(15) .1324(2) .52925(13) .0286(3) Uani d . 1 . . C C2 .39214(16) .1641(2) .40408(14) .0321(3) Uani d . 1 . . C C3 .26168(15) .1607(2) .43196(15) .0346(3) Uani d . 1 . . C H3 .1722 .1748 .3687 .042 Uiso calc R 1 . . H C4 .28403(15) .1353(2) .55720(15) .0323(3) Uani d . 1 . . C C5 .43934(14) .1164(2) .63346(13) .0278(3) Uani d . 1 . . C H5 .4585 -.0035 .6744 .033 Uiso calc R 1 . . H C6 .49748(14) .2601(2) .73539(14) .0289(3) Uani d . 1 . . C H6 .5011 .3748 .6911 .035 Uiso calc R 1 . . H C7 .64121(14) .2215(2) .83319(13) .0294(3) Uani d . 1 . . C H7 .6421 .0969 .8645 .035 Uiso calc R 1 . . H C8 .75700(14) .2416(2) .77678(14) .0295(3) Uani d . 1 . . C H8 .7528 .3610 .7362 .035 Uiso calc R 1 . . H C9 .75161(15) .0953(2) .67924(15) .0330(3) Uani d . 1 . . C H9A .8443 .0850 .6697 .040 Uiso calc R 1 . . H H9B .7312 -.0188 .7136 .040 Uiso calc R 1 . . H C10 .64389(15) .1263(2) .54739(14) .0307(3) Uani d . 1 . . C C11 .64252(17) .3477(3) .94242(16) .0416(4) Uani d . 1 . . C H11 .6641 .4702 .9201 .050 Uiso calc R 1 . . H C12 .49165(19) .3396(3) .93434(18) .0464(4) Uani d . 1 . . C C13 .7393(2) .3019(5) 1.07851(18) .0672(8) Uani d . 1 . . C H13A .7124 .3708 1.1418 .101 Uiso calc R 1 . . H H13B .8355 .3304 1.0863 .101 Uiso calc R 1 . . H H13C .7320 .1751 1.0945 .101 Uiso calc R 1 . . H C14 .70502(18) .1503(3) .44187(16) .0383(4) Uani d . 1 . . C H14A .6306 .1782 .3609 .058 Uiso calc R 1 . . H H14B .7517 .0407 .4315 .058 Uiso calc R 1 . . H H14C .7725 .2476 .4645 .058 Uiso calc R 1 . . H C15 .17222(15) .1207(3) .61644(18) .0434(4) Uani d . 1 . . C H15A .0816 .1087 .5482 .065 Uiso calc R 1 . . H H15B .1724 .2274 .6673 .065 Uiso calc R 1 . . H H15C .1895 .0163 .6727 .065 Uiso calc R 1 . . H C16 .99833(16) .3077(3) .87667(18) .0396(4) Uani d . 1 . . C C17 1.12117(17) .2786(4) .9959(2) .0574(6) Uani d . 1 . . C H17A 1.2070 .2955 .9761 .086 Uiso calc R 1 . . H H17B 1.1186 .1577 1.0275 .086 Uiso calc R 1 . . H H17C 1.1184 .3636 1.0623 .086 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 .0498(6) .0426(7) .0316(5) .0048(6) .0126(5) .0008(5) O2 .0291(5) .0470(7) .0441(6) -.0036(5) .0184(4) -.0123(5) O3 .0523(8) .1082(16) .0624(9) -.0121(10) .0326(7) -.0406(11) O4 .0247(5) .0387(6) .0395(6) -.0043(4) .0055(4) -.0007(5) O5 .0366(7) .0782(12) .0800(10) -.0109(8) .0195(7) .0200(10) C1 .0302(6) .0254(6) .0301(6) .0004(6) .0098(5) -.0011(6) C2 .0370(7) .0251(7) .0324(7) .0016(6) .0093(5) -.0013(6) C3 .0303(7) .0320(8) .0362(7) .0014(6) .0043(5) .0012(6) C4 .0270(7) .0282(7) .0396(7) -.0017(6) .0084(5) -.0004(6) C5 .0258(6) .0260(7) .0310(6) -.0016(5) .0089(5) -.0006(5) C6 .0256(6) .0295(7) .0335(7) -.0014(6) .0125(5) -.0030(6) C7 .0259(6) .0315(7) .0306(6) -.0041(6) .0091(5) -.0035(6) C8 .0230(6) .0303(7) .0340(7) -.0005(5) .0082(5) -.0015(6) C9 .0268(6) .0348(8) .0376(7) .0017(6) .0110(5) -.0033(6) C10 .0328(7) .0265(7) .0350(7) -.0008(6) .0141(5) -.0035(6) C11 .0327(7) .0529(11) .0415(8) -.0090(7) .0154(6) -.0185(8) C12 .0394(8) .0549(11) .0498(10) -.0084(8) .0215(7) -.0197(9) C13 .0495(10) .113(2) .0363(9) -.0085(13) .0101(8) -.0244(13) C14 .0410(8) .0372(9) .0424(8) -.0019(7) .0216(7) -.0035(7) C15 .0275(7) .0532(11) .0486(9) -.0020(8) .0119(6) .0036(9) C16 .0260(7) .0386(9) .0544(9) -.0029(6) .0137(6) -.0057(8) C17 .0269(8) .0598(13) .0730(13) -.0051(9) .0004(8) -.0095(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C2 . 1.2274(18) y O2 C12 . 1.361(2) y O2 C6 . 1.4560(16) y O3 C12 . 1.195(2) y O4 C16 . 1.346(2) y O4 C8 . 1.4531(16) y O5 C16 . 1.194(2) y C1 C10 . 1.347(2) n C1 C2 . 1.4964(19) n C1 C5 . 1.5282(19) n C2 C3 . 1.464(2) n C3 C4 . 1.334(2) n C3 H3 . .9500 n C4 C15 . 1.497(2) n C4 C5 . 1.5305(19) n C5 C6 . 1.529(2) n C5 H5 . 1.0000 n C6 C7 . 1.5275(19) n C6 H6 . 1.0000 n C7 C8 . 1.5167(18) n C7 C11 . 1.530(2) n C7 H7 . 1.0000 n C8 C9 . 1.528(2) n C8 H8 . 1.0000 n C9 C10 . 1.516(2) n C9 H9A . .9900 n C9 H9B . .9900 n C10 C14 . 1.503(2) n C11 C12 . 1.514(2) n C11 C13 . 1.531(3) n C11 H11 . 1.0000 n C13 H13A . .9800 n C13 H13B . .9800 n C13 H13C . .9800 n C14 H14A . .9800 n C14 H14B . .9800 n C14 H14C . .9800 n C15 H15A . .9800 n C15 H15B . .9800 n C15 H15C . .9800 n C16 C17 . 1.495(2) n C17 H17A . .9800 n C17 H17B . .9800 n C17 H17C . .9800 n